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Isothiocyanates

Isothiocyanates

Organosulfur compounds that contain a sulfur atom bonded to a carbon atom that is bonded to a nitrogen atom via two double bonds in the following structure: S=C=N.
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Percent Purity 
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Physical Form 
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Molecular Weight (g/mol)

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Quantity

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Percent Purity

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Boiling Point

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Grade

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1 – 15 of 118 results
1

Phenyl isothiocyanate, 97%, Thermo Scientific Chemicals

CAS: 103-72-0 Molecular Formula: C7H5NS Molecular Weight (g/mol): 135.18 MDL Number: MFCD00004798 InChI Key: QKFJKGMPGYROCL-UHFFFAOYSA-N Synonym: phenyl isothiocyanate,phenylisothiocyanate,thiocarbanil,phenyl mustard oil,benzene, isothiocyanato,pitc,isothiocyanic acid phenyl ester,benzene-1-isothiocyanate,phenylsenfoel,phenyl thioisocyanate PubChem CID: 7673 ChEBI: CHEBI:85103 IUPAC Name: isothiocyanatobenzene SMILES: S=C=NC1=CC=CC=C1

PubChem CID 7673
CAS 103-72-0
Molecular Weight (g/mol) 135.18
ChEBI CHEBI:85103
MDL Number MFCD00004798
SMILES S=C=NC1=CC=CC=C1
Synonym phenyl isothiocyanate,phenylisothiocyanate,thiocarbanil,phenyl mustard oil,benzene, isothiocyanato,pitc,isothiocyanic acid phenyl ester,benzene-1-isothiocyanate,phenylsenfoel,phenyl thioisocyanate
IUPAC Name isothiocyanatobenzene
InChI Key QKFJKGMPGYROCL-UHFFFAOYSA-N
Molecular Formula C7H5NS
2

Allyl isothiocyanate, 94%, stab., Thermo Scientific Chemicals

CAS: 57-06-7 Molecular Formula: C4H5NS Molecular Weight (g/mol): 99.151 MDL Number: MFCD00004822 InChI Key: ZOJBYZNEUISWFT-UHFFFAOYSA-N Synonym: allyl isothiocyanate,mustard oil,redskin,allylsenevol,allylsenfoel,allyl mustard oil,oleum sinapis,oil of mustard,allylsevenolum,senfoel PubChem CID: 5971 ChEBI: CHEBI:73224 IUPAC Name: 3-isothiocyanatoprop-1-ene SMILES: C=CCN=C=S

PubChem CID 5971
CAS 57-06-7
Molecular Weight (g/mol) 99.151
ChEBI CHEBI:73224
MDL Number MFCD00004822
SMILES C=CCN=C=S
Synonym allyl isothiocyanate,mustard oil,redskin,allylsenevol,allylsenfoel,allyl mustard oil,oleum sinapis,oil of mustard,allylsevenolum,senfoel
IUPAC Name 3-isothiocyanatoprop-1-ene
InChI Key ZOJBYZNEUISWFT-UHFFFAOYSA-N
Molecular Formula C4H5NS
3

Ethyl isothiocyanate, 96%, Thermo Scientific Chemicals

CAS: 542-85-8 Molecular Formula: C3H5NS Molecular Weight (g/mol): 87.14 MDL Number: MFCD00004820 InChI Key: HBNYJWAFDZLWRS-UHFFFAOYSA-N Synonym: ethyl isothiocyanate,ethane, isothiocyanato,ethyl mustard oil,ethylisothiocyanate,isothiocyanic acid, ethyl ester,unii-3284mj2t8p,ccris 7323,ethylisothio-cyanate,isothiocyanato-ethane PubChem CID: 10966 ChEBI: CHEBI:85098 IUPAC Name: isothiocyanatoethane SMILES: CCN=C=S

PubChem CID 10966
CAS 542-85-8
Molecular Weight (g/mol) 87.14
ChEBI CHEBI:85098
MDL Number MFCD00004820
SMILES CCN=C=S
Synonym ethyl isothiocyanate,ethane, isothiocyanato,ethyl mustard oil,ethylisothiocyanate,isothiocyanic acid, ethyl ester,unii-3284mj2t8p,ccris 7323,ethylisothio-cyanate,isothiocyanato-ethane
IUPAC Name isothiocyanatoethane
InChI Key HBNYJWAFDZLWRS-UHFFFAOYSA-N
Molecular Formula C3H5NS
4

tert-Butyl isothiocyanate, 97%, Thermo Scientific Chemicals

CAS: 590-42-1 Molecular Formula: C5H9NS Molecular Weight (g/mol): 115.19 MDL Number: MFCD00004816 InChI Key: ZFWFRTVIIMTOLY-UHFFFAOYSA-N Synonym: tert-butyl isothiocyanate,t-butyl isothiocyanate,propane, 2-isothiocyanato-2-methyl,tert-butylisothiocyanate,tert.-butyl isothiocyanate,2-isothiocyanato-2-methyl-propane,tert butyl isothiocyanate,tert-butyliso thiocyanate,butyl isothiocyanate, tert,t-butylisothiocyanate PubChem CID: 11544 IUPAC Name: 2-isothiocyanato-2-methylpropane SMILES: CC(C)(C)N=C=S

PubChem CID 11544
CAS 590-42-1
Molecular Weight (g/mol) 115.19
MDL Number MFCD00004816
SMILES CC(C)(C)N=C=S
Synonym tert-butyl isothiocyanate,t-butyl isothiocyanate,propane, 2-isothiocyanato-2-methyl,tert-butylisothiocyanate,tert.-butyl isothiocyanate,2-isothiocyanato-2-methyl-propane,tert butyl isothiocyanate,tert-butyliso thiocyanate,butyl isothiocyanate, tert,t-butylisothiocyanate
IUPAC Name 2-isothiocyanato-2-methylpropane
InChI Key ZFWFRTVIIMTOLY-UHFFFAOYSA-N
Molecular Formula C5H9NS
5

4-Nitrophenyl isothiocyanate, 97%, Thermo Scientific Chemicals

CAS: 2131-61-5 Molecular Formula: C7H4N2O2S Molecular Weight (g/mol): 180.181 MDL Number: MFCD00007307 InChI Key: NXHSSIGRWJENBH-UHFFFAOYSA-N Synonym: 4-nitrophenyl isothiocyanate,4-nitrophenylisothiocyanate,p-nitrophenyl isothiocyanate,benzene, 1-isothiocyanato-4-nitro,isothiocyanic acid 4-nitrophenyl ester,1-isothiocyanato-4-nitro-benzene,4-nitrobenzenisothiocyanate,4-nitrophenyl isothiocyanate 25gr,pubchem13428,4nitrophenyl isothiocyanate PubChem CID: 75044 IUPAC Name: 1-isothiocyanato-4-nitrobenzene SMILES: C1=CC(=CC=C1N=C=S)[N+](=O)[O-]

PubChem CID 75044
CAS 2131-61-5
Molecular Weight (g/mol) 180.181
MDL Number MFCD00007307
SMILES C1=CC(=CC=C1N=C=S)[N+](=O)[O-]
Synonym 4-nitrophenyl isothiocyanate,4-nitrophenylisothiocyanate,p-nitrophenyl isothiocyanate,benzene, 1-isothiocyanato-4-nitro,isothiocyanic acid 4-nitrophenyl ester,1-isothiocyanato-4-nitro-benzene,4-nitrobenzenisothiocyanate,4-nitrophenyl isothiocyanate 25gr,pubchem13428,4nitrophenyl isothiocyanate
IUPAC Name 1-isothiocyanato-4-nitrobenzene
InChI Key NXHSSIGRWJENBH-UHFFFAOYSA-N
Molecular Formula C7H4N2O2S
6

4-Benzyloxyphenyl isothiocyanate, 98%, Thermo Scientific™

CAS: 139768-71-1 Molecular Formula: C14H11NOS Molecular Weight (g/mol): 241.308 MDL Number: MFCD00041095 InChI Key: OQXRBXAFSXVCCO-UHFFFAOYSA-N Synonym: 4-benzyloxyphenyl isothiocyanate,4-benzyloxyphenylisothiocyanate,1-benzyloxy-4-isothiocyanatobenzene,4-phenylmethoxy benzenisothiocyanate,acmc-20amoj,4-benzyloxyisothiocyanate,4-phenylmethoxyphenylisothiocyanate,4-benzyloxy phenyl isothiocyanate,4-phenylmethoxy phenyl isothiocyanate,1-isothiocyanato-4-phenylmethoxy-benzene PubChem CID: 2735503 IUPAC Name: 1-isothiocyanato-4-phenylmethoxybenzene SMILES: C1=CC=C(C=C1)COC2=CC=C(C=C2)N=C=S

PubChem CID 2735503
CAS 139768-71-1
Molecular Weight (g/mol) 241.308
MDL Number MFCD00041095
SMILES C1=CC=C(C=C1)COC2=CC=C(C=C2)N=C=S
Synonym 4-benzyloxyphenyl isothiocyanate,4-benzyloxyphenylisothiocyanate,1-benzyloxy-4-isothiocyanatobenzene,4-phenylmethoxy benzenisothiocyanate,acmc-20amoj,4-benzyloxyisothiocyanate,4-phenylmethoxyphenylisothiocyanate,4-benzyloxy phenyl isothiocyanate,4-phenylmethoxy phenyl isothiocyanate,1-isothiocyanato-4-phenylmethoxy-benzene
IUPAC Name 1-isothiocyanato-4-phenylmethoxybenzene
InChI Key OQXRBXAFSXVCCO-UHFFFAOYSA-N
Molecular Formula C14H11NOS
7

4-Methoxybenzyl isothiocyanate, 94%, Thermo Scientific Chemicals

CAS: 3694-57-3 Molecular Formula: C9H9NOS Molecular Weight (g/mol): 179.237 MDL Number: MFCD00041117 InChI Key: IMFQYAJJXFXVMM-UHFFFAOYSA-N Synonym: 4-methoxybenzyl isothiocyanate,1-isothiocyanatomethyl-4-methoxybenzene,4-methoxybenzylisothiocyanate,benzene, 1-isothiocyanatomethyl-4-methoxy,p-methoxybenzyl isothiocyanate,1-isothiocyanatomethyl-4-methoxy-benzene,chembl81201,4-methoxybenzyl isothiocyanate 5gr,acmc-1cq6l PubChem CID: 123197 IUPAC Name: 1-(isothiocyanatomethyl)-4-methoxybenzene SMILES: COC1=CC=C(C=C1)CN=C=S

PubChem CID 123197
CAS 3694-57-3
Molecular Weight (g/mol) 179.237
MDL Number MFCD00041117
SMILES COC1=CC=C(C=C1)CN=C=S
Synonym 4-methoxybenzyl isothiocyanate,1-isothiocyanatomethyl-4-methoxybenzene,4-methoxybenzylisothiocyanate,benzene, 1-isothiocyanatomethyl-4-methoxy,p-methoxybenzyl isothiocyanate,1-isothiocyanatomethyl-4-methoxy-benzene,chembl81201,4-methoxybenzyl isothiocyanate 5gr,acmc-1cq6l
IUPAC Name 1-(isothiocyanatomethyl)-4-methoxybenzene
InChI Key IMFQYAJJXFXVMM-UHFFFAOYSA-N
Molecular Formula C9H9NOS
8

3-(4-Morpholinyl)propyl isothiocyanate, 96%, Thermo Scientific Chemicals

CAS: 32813-50-6 Molecular Formula: C8H14N2OS Molecular Weight (g/mol): 186.27 MDL Number: MFCD00041222 InChI Key: BCEFDMYFAAAFPE-UHFFFAOYSA-N Synonym: 3-morpholinopropyl isothiocyanate,4-3-isothiocyanatopropyl morpholine,3-4-morpholino propyl isothiocyanate,3-morpholinopropylisothiocyanate,3-morpholin-4-ylpropanisothiocyanate,3-4-morpholinyl propyl isothiocyanate,3-morpholin-4-yl propylisothiocyanate,4-3-isothiocyanato-propyl-morpholine,4-3-isothiocyanatopropyl morpholine #,morpholine,4-3-isothiocyanatopropyl PubChem CID: 141745 IUPAC Name: 4-(3-isothiocyanatopropyl)morpholine SMILES: S=C=NCCCN1CCOCC1

PubChem CID 141745
CAS 32813-50-6
Molecular Weight (g/mol) 186.27
MDL Number MFCD00041222
SMILES S=C=NCCCN1CCOCC1
Synonym 3-morpholinopropyl isothiocyanate,4-3-isothiocyanatopropyl morpholine,3-4-morpholino propyl isothiocyanate,3-morpholinopropylisothiocyanate,3-morpholin-4-ylpropanisothiocyanate,3-4-morpholinyl propyl isothiocyanate,3-morpholin-4-yl propylisothiocyanate,4-3-isothiocyanato-propyl-morpholine,4-3-isothiocyanatopropyl morpholine #,morpholine,4-3-isothiocyanatopropyl
IUPAC Name 4-(3-isothiocyanatopropyl)morpholine
InChI Key BCEFDMYFAAAFPE-UHFFFAOYSA-N
Molecular Formula C8H14N2OS
9

2-Chloro-4-nitrophenyl isothiocyanate, 97%, Thermo Scientific Chemicals

CAS: 23165-64-2 Molecular Formula: C7H3ClN2O2S Molecular Weight (g/mol): 214.62 MDL Number: MFCD00041244 InChI Key: JSYNALWWKRNZDX-UHFFFAOYSA-N Synonym: 2-chloro-4-nitrophenyl isothiocyanate,2-chloro-4-nitrophenylisothiocyanate,benzene,2-chloro-1-isothiocyanato-4-nitro,2-chloro-4-nitrobenzenisothiocyanate,acmc-1cg9c,2-chloranyl-1-isothiocyanato-4-nitro-benzene PubChem CID: 2757736 IUPAC Name: 2-chloro-1-isothiocyanato-4-nitrobenzene SMILES: [O-][N+](=O)C1=CC(Cl)=C(C=C1)N=C=S

PubChem CID 2757736
CAS 23165-64-2
Molecular Weight (g/mol) 214.62
MDL Number MFCD00041244
SMILES [O-][N+](=O)C1=CC(Cl)=C(C=C1)N=C=S
Synonym 2-chloro-4-nitrophenyl isothiocyanate,2-chloro-4-nitrophenylisothiocyanate,benzene,2-chloro-1-isothiocyanato-4-nitro,2-chloro-4-nitrobenzenisothiocyanate,acmc-1cg9c,2-chloranyl-1-isothiocyanato-4-nitro-benzene
IUPAC Name 2-chloro-1-isothiocyanato-4-nitrobenzene
InChI Key JSYNALWWKRNZDX-UHFFFAOYSA-N
Molecular Formula C7H3ClN2O2S
10

4-(Ethoxycarbonyl)phenylzinc iodide, 0.5M in THF, packaged under Argon in resealable ChemSeal™ bottles, Thermo Scientific Chemicals

CAS: 1205-06-7 Molecular Formula: C10H9NO2S Molecular Weight (g/mol): 207.247 MDL Number: MFCD00022058 InChI Key: MLOJHUCMCKBDLV-UHFFFAOYSA-N Synonym: 4-ethoxycarbonylphenyl isothiocyanate,4-ethoxycarbonylphenylisothiocyanate,benzoic acid, 4-isothiocyanato-, ethyl ester,4-ethoxycarbonyl phenyl isothiocyanate,ethyl p-isothiocyanatobenzoate,4-ethoxycarbonylphenyl-isothiocyanate,benzoic acid,4-isothiocyanato-, ethyl ester,acmc-1brcn,p-carbethoxyphenylisothiocyanate,# PubChem CID: 71003 IUPAC Name: ethyl 4-isothiocyanatobenzoate SMILES: CCOC(=O)C1=CC=C(C=C1)N=C=S

PubChem CID 71003
CAS 1205-06-7
Molecular Weight (g/mol) 207.247
MDL Number MFCD00022058
SMILES CCOC(=O)C1=CC=C(C=C1)N=C=S
Synonym 4-ethoxycarbonylphenyl isothiocyanate,4-ethoxycarbonylphenylisothiocyanate,benzoic acid, 4-isothiocyanato-, ethyl ester,4-ethoxycarbonyl phenyl isothiocyanate,ethyl p-isothiocyanatobenzoate,4-ethoxycarbonylphenyl-isothiocyanate,benzoic acid,4-isothiocyanato-, ethyl ester,acmc-1brcn,p-carbethoxyphenylisothiocyanate,#
IUPAC Name ethyl 4-isothiocyanatobenzoate
InChI Key MLOJHUCMCKBDLV-UHFFFAOYSA-N
Molecular Formula C10H9NO2S
11

3,5-Dichlorophenyl isothiocyanate, 98%, Thermo Scientific Chemicals

CAS: 6590-93-8 Molecular Formula: C7H3Cl2NS Molecular Weight (g/mol): 204.07 MDL Number: MFCD00041072 InChI Key: JLEMKZDHFGCHLO-UHFFFAOYSA-N Synonym: 3,5-dichlorophenyl isothiocyanate,3,5-dichlorophenylisothiocyanate,1,3-dichloro-5-isothiocyanato-benzene,benzene,1,3-dichloro-5-isothiocyanato,benzene, 1,3-dichloro-5-isothiocyanato,3,5-dichlorobenzenisothiocyanate,acmc-20and6,3,5-dichloroisothiocyanatobenzene,# PubChem CID: 138776 IUPAC Name: 1,3-dichloro-5-isothiocyanatobenzene SMILES: ClC1=CC(=CC(Cl)=C1)N=C=S

PubChem CID 138776
CAS 6590-93-8
Molecular Weight (g/mol) 204.07
MDL Number MFCD00041072
SMILES ClC1=CC(=CC(Cl)=C1)N=C=S
Synonym 3,5-dichlorophenyl isothiocyanate,3,5-dichlorophenylisothiocyanate,1,3-dichloro-5-isothiocyanato-benzene,benzene,1,3-dichloro-5-isothiocyanato,benzene, 1,3-dichloro-5-isothiocyanato,3,5-dichlorobenzenisothiocyanate,acmc-20and6,3,5-dichloroisothiocyanatobenzene,#
IUPAC Name 1,3-dichloro-5-isothiocyanatobenzene
InChI Key JLEMKZDHFGCHLO-UHFFFAOYSA-N
Molecular Formula C7H3Cl2NS
12

4-Ethoxyphenyl isothiocyanate, 98%, Thermo Scientific Chemicals

CAS: 3460-49-9 Molecular Formula: C9H9NOS Molecular Weight (g/mol): 179.237 MDL Number: MFCD00041096 InChI Key: REEKOMRZYJXXNR-UHFFFAOYSA-N Synonym: 4-ethoxyphenyl isothiocyanate,4-isothiocyanatophenetol,p-ethoxyphenyl isothiocyanate,1-ethoxy-4-isothiocyanato-benzene,benzene, 1-ethoxy-4-isothiocyanato,4-ethoxyphenylisothiocyanate,4-ethoxybenzenisothiocyanate,acmc-20amjc,pubchem9560,p-ethoxyphenylisothiocyanate PubChem CID: 77006 IUPAC Name: 1-ethoxy-4-isothiocyanatobenzene SMILES: CCOC1=CC=C(C=C1)N=C=S

PubChem CID 77006
CAS 3460-49-9
Molecular Weight (g/mol) 179.237
MDL Number MFCD00041096
SMILES CCOC1=CC=C(C=C1)N=C=S
Synonym 4-ethoxyphenyl isothiocyanate,4-isothiocyanatophenetol,p-ethoxyphenyl isothiocyanate,1-ethoxy-4-isothiocyanato-benzene,benzene, 1-ethoxy-4-isothiocyanato,4-ethoxyphenylisothiocyanate,4-ethoxybenzenisothiocyanate,acmc-20amjc,pubchem9560,p-ethoxyphenylisothiocyanate
IUPAC Name 1-ethoxy-4-isothiocyanatobenzene
InChI Key REEKOMRZYJXXNR-UHFFFAOYSA-N
Molecular Formula C9H9NOS
13

Phenylethyl isothiocyanate, 96%, Thermo Scientific Chemicals

CAS: 2257-09-2 Molecular Formula: C9H9NS Molecular Weight (g/mol): 163.24 MDL Number: MFCD00004821 InChI Key: IZJDOKYDEWTZSO-UHFFFAOYSA-N ChEBI: CHEBI:351346

CAS 2257-09-2
Molecular Weight (g/mol) 163.24
ChEBI CHEBI:351346
MDL Number MFCD00004821
InChI Key IZJDOKYDEWTZSO-UHFFFAOYSA-N
Molecular Formula C9H9NS
14

4-n-Butyl-2-methylphenyl isothiocyanate, 95%, Thermo Scientific™

CAS: 175205-37-5 Molecular Formula: C12H15NS Molecular Weight (g/mol): 205.32 MDL Number: MFCD00276966 InChI Key: BJMLHJJEHDPCKW-UHFFFAOYSA-N Synonym: 4-n-butyl-2-methylphenyl isothiocyanate,p-n-butyl-o-tolyl isothiocyanate,4-butyl-2-methylbenzenisothiocyanate,4-n-butyl-2-methylphenylisothiocyanate,benzene, 4-butyl-1-isothiocyanato-2-methyl-9ci PubChem CID: 7020482 IUPAC Name: 4-butyl-1-isothiocyanato-2-methylbenzene SMILES: CCCCC1=CC=C(N=C=S)C(C)=C1

PubChem CID 7020482
CAS 175205-37-5
Molecular Weight (g/mol) 205.32
MDL Number MFCD00276966
SMILES CCCCC1=CC=C(N=C=S)C(C)=C1
Synonym 4-n-butyl-2-methylphenyl isothiocyanate,p-n-butyl-o-tolyl isothiocyanate,4-butyl-2-methylbenzenisothiocyanate,4-n-butyl-2-methylphenylisothiocyanate,benzene, 4-butyl-1-isothiocyanato-2-methyl-9ci
IUPAC Name 4-butyl-1-isothiocyanato-2-methylbenzene
InChI Key BJMLHJJEHDPCKW-UHFFFAOYSA-N
Molecular Formula C12H15NS
15

Isobutyl isothiocyanate, 97%, Thermo Scientific Chemicals

CAS: 591-82-2 Molecular Formula: C5H9NS Molecular Weight (g/mol): 115.194 MDL Number: MFCD00022062 InChI Key: NSDDRJXKROCWRZ-UHFFFAOYSA-N Synonym: isobutyl isothiocyanate,i-butyl isothiocyanate,isobutylisothiocyanate,2-methylpropyl isothiocyanate,isothiocyanic acid, isobutyl ester,1-isothiocyanato-2-methyl-propane,unii-a498zc6z4f,isothiocyanic acid isobutyl ester,propane, 1-isothiocyanato-2-methyl,propane, 1-isothiocyanato-2-methyl-9ci PubChem CID: 68960 IUPAC Name: 1-isothiocyanato-2-methylpropane SMILES: CC(C)CN=C=S

PubChem CID 68960
CAS 591-82-2
Molecular Weight (g/mol) 115.194
MDL Number MFCD00022062
SMILES CC(C)CN=C=S
Synonym isobutyl isothiocyanate,i-butyl isothiocyanate,isobutylisothiocyanate,2-methylpropyl isothiocyanate,isothiocyanic acid, isobutyl ester,1-isothiocyanato-2-methyl-propane,unii-a498zc6z4f,isothiocyanic acid isobutyl ester,propane, 1-isothiocyanato-2-methyl,propane, 1-isothiocyanato-2-methyl-9ci
IUPAC Name 1-isothiocyanato-2-methylpropane
InChI Key NSDDRJXKROCWRZ-UHFFFAOYSA-N
Molecular Formula C5H9NS