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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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Molecular Weight (g/mol)

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1 – 15 of 117 results
1
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Benzyl isothiocyanate, 98%

CAS: 622-78-6 Molecular Formula: C8H7NS Molecular Weight (g/mol): 149.22 MDL Number: MFCD00004819 InChI Key: MDKCFLQDBWCQCV-UHFFFAOYSA-N Synonym: benzyl isothiocyanate,isothiocyanatomethyl benzene,benzyl mustard oil,benzylisothiocyanate,benzylsenfoel,tromacaps,tromalyt,urogran,isothiocyanic acid, benzyl ester,benzyl-isothiocyanate PubChem CID: 2346 ChEBI: CHEBI:17484 IUPAC Name: isothiocyanatomethylbenzene SMILES: C1=CC=C(C=C1)CN=C=S

PubChem CID 2346
CAS 622-78-6
Molecular Weight (g/mol) 149.22
ChEBI CHEBI:17484
MDL Number MFCD00004819
SMILES C1=CC=C(C=C1)CN=C=S
Synonym benzyl isothiocyanate,isothiocyanatomethyl benzene,benzyl mustard oil,benzylisothiocyanate,benzylsenfoel,tromacaps,tromalyt,urogran,isothiocyanic acid, benzyl ester,benzyl-isothiocyanate
IUPAC Name isothiocyanatomethylbenzene
InChI Key MDKCFLQDBWCQCV-UHFFFAOYSA-N
Molecular Formula C8H7NS
2

tert-Butyl isothiocyanate, 97%

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
3

Phenyl isothiocyanate, 97%

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
4

1,4-Butane diisothiocyanate, 98%

CAS: 4430-51-7 Molecular Formula: C6H8N2S2 Molecular Weight (g/mol): 172.264 MDL Number: MFCD00041136 InChI Key: RRSISCMPUAGVJN-UHFFFAOYSA-N Synonym: 1,4-butane diisothiocyanate,butane, 1,4-diisothiocyanato,tetramethylene diisothiocyanate,# PubChem CID: 138238 IUPAC Name: 1,4-diisothiocyanatobutane SMILES: C(CCN=C=S)CN=C=S

PubChem CID 138238
CAS 4430-51-7
Molecular Weight (g/mol) 172.264
MDL Number MFCD00041136
SMILES C(CCN=C=S)CN=C=S
Synonym 1,4-butane diisothiocyanate,butane, 1,4-diisothiocyanato,tetramethylene diisothiocyanate,#
IUPAC Name 1,4-diisothiocyanatobutane
InChI Key RRSISCMPUAGVJN-UHFFFAOYSA-N
Molecular Formula C6H8N2S2
5

Cyclohexyl isothiocyanate, 98%

CAS: 1122-82-3 Molecular Formula: C7H11NS Molecular Weight (g/mol): 141.232 MDL Number: MFCD00003841 InChI Key: MZSJGCPBOVTKHR-UHFFFAOYSA-N Synonym: cyclohexyl isothiocyanate,cyclohexane, isothiocyanato,isothiocyanocyclohexane,cyclohexyl-isothiocyanat,isothiocyanic acid, cyclohexyl ester,cyclohexylisothiocyanate,cyclohexyl isothiocyanate, isothiocyanato,cyclohexyl-isothiocyanat german,isothiocyanato-cyclohexane,isothiocyanic acid cyclohexyl ester PubChem CID: 14289 IUPAC Name: isothiocyanatocyclohexane SMILES: C1CCC(CC1)N=C=S

PubChem CID 14289
CAS 1122-82-3
Molecular Weight (g/mol) 141.232
MDL Number MFCD00003841
SMILES C1CCC(CC1)N=C=S
Synonym cyclohexyl isothiocyanate,cyclohexane, isothiocyanato,isothiocyanocyclohexane,cyclohexyl-isothiocyanat,isothiocyanic acid, cyclohexyl ester,cyclohexylisothiocyanate,cyclohexyl isothiocyanate, isothiocyanato,cyclohexyl-isothiocyanat german,isothiocyanato-cyclohexane,isothiocyanic acid cyclohexyl ester
IUPAC Name isothiocyanatocyclohexane
InChI Key MZSJGCPBOVTKHR-UHFFFAOYSA-N
Molecular Formula C7H11NS
6

Benzyl isothiocyanate, 98%

CAS: 622-78-6 Molecular Formula: C8H7NS Molecular Weight (g/mol): 149.211 MDL Number: MFCD00004819 InChI Key: MDKCFLQDBWCQCV-UHFFFAOYSA-N Synonym: benzyl isothiocyanate,isothiocyanatomethyl benzene,benzyl mustard oil,benzylisothiocyanate,benzylsenfoel,tromacaps,tromalyt,urogran,isothiocyanic acid, benzyl ester,benzyl-isothiocyanate PubChem CID: 2346 ChEBI: CHEBI:17484 IUPAC Name: isothiocyanatomethylbenzene SMILES: C1=CC=C(C=C1)CN=C=S

PubChem CID 2346
CAS 622-78-6
Molecular Weight (g/mol) 149.211
ChEBI CHEBI:17484
MDL Number MFCD00004819
SMILES C1=CC=C(C=C1)CN=C=S
Synonym benzyl isothiocyanate,isothiocyanatomethyl benzene,benzyl mustard oil,benzylisothiocyanate,benzylsenfoel,tromacaps,tromalyt,urogran,isothiocyanic acid, benzyl ester,benzyl-isothiocyanate
IUPAC Name isothiocyanatomethylbenzene
InChI Key MDKCFLQDBWCQCV-UHFFFAOYSA-N
Molecular Formula C8H7NS
7

3-(4-Morpholinyl)propyl isothiocyanate, 96%

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
8

Cyclopropyl isothiocyanate, 97%, Thermo Scientific™

CAS: 56601-42-4 Molecular Formula: C4H5NS Molecular Weight (g/mol): 99.15 MDL Number: MFCD00040874 InChI Key: JGFBQFKZKSSODQ-UHFFFAOYSA-N Synonym: cyclopropyl isothiocyanate,cyclopropane, isothiocyanato,isothiocyanato-cyclopropane,cyclopropylisothiocyanate,acmc-20albt,pubchem22785,cyclopropyl iso-thiocyanate,cyclopropane,isothiocyanato PubChem CID: 92463 IUPAC Name: isothiocyanatocyclopropane SMILES: S=C=NC1CC1

PubChem CID 92463
CAS 56601-42-4
Molecular Weight (g/mol) 99.15
MDL Number MFCD00040874
SMILES S=C=NC1CC1
Synonym cyclopropyl isothiocyanate,cyclopropane, isothiocyanato,isothiocyanato-cyclopropane,cyclopropylisothiocyanate,acmc-20albt,pubchem22785,cyclopropyl iso-thiocyanate,cyclopropane,isothiocyanato
IUPAC Name isothiocyanatocyclopropane
InChI Key JGFBQFKZKSSODQ-UHFFFAOYSA-N
Molecular Formula C4H5NS
9

4-(Benzyloxy)phenyl isothiocyanate 97%, Thermo Scientific™

CAS: 139768-71-1 Molecular Formula: C14H11NOS Molecular Weight (g/mol): 241.308 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
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
10

3-Benzyloxyphenyl isothiocyanate, 97%

CAS: 206559-36-6 Molecular Formula: C14H11NOS Molecular Weight (g/mol): 241.31 MDL Number: MFCD00060374 InChI Key: QJLFNDXMZQJMDL-UHFFFAOYSA-N Synonym: 3-benzyloxyphenyl isothiocyanate,3-benzyloxyphenylisothiocyanate,1-benzyloxy-3-isothiocyanatobenzene,acmc-20an9f,3-phenylmethoxy benzenisothiocyanate,1-benzyloxy-3-isothiocyanatobenzene #,1-isothiocyanato-3-phenylmethoxy-benzene,benzene, 1-isothiocyanato-3-phenylmethoxy,benzene, 1-isothiocyanato-3-phenylmethoxy-9ci PubChem CID: 561446 IUPAC Name: 1-isothiocyanato-3-phenylmethoxybenzene SMILES: S=C=NC1=CC(OCC2=CC=CC=C2)=CC=C1

PubChem CID 561446
CAS 206559-36-6
Molecular Weight (g/mol) 241.31
MDL Number MFCD00060374
SMILES S=C=NC1=CC(OCC2=CC=CC=C2)=CC=C1
Synonym 3-benzyloxyphenyl isothiocyanate,3-benzyloxyphenylisothiocyanate,1-benzyloxy-3-isothiocyanatobenzene,acmc-20an9f,3-phenylmethoxy benzenisothiocyanate,1-benzyloxy-3-isothiocyanatobenzene #,1-isothiocyanato-3-phenylmethoxy-benzene,benzene, 1-isothiocyanato-3-phenylmethoxy,benzene, 1-isothiocyanato-3-phenylmethoxy-9ci
IUPAC Name 1-isothiocyanato-3-phenylmethoxybenzene
InChI Key QJLFNDXMZQJMDL-UHFFFAOYSA-N
Molecular Formula C14H11NOS
12

3,4-Dimethoxyphenethyl isothiocyanate, 95%, Thermo Scientific™

CAS: 21714-25-0 Molecular Formula: C11H13NO2S Molecular Weight (g/mol): 223.29 MDL Number: MFCD00041366 InChI Key: GHYFLDWHIVKQLS-UHFFFAOYSA-N Synonym: 3,4-dimethoxyphenethyl isothiocyanate,4-2-isothiocyanatoethyl-1,2-dimethoxybenzene,2-3,4-dimethoxyphenyl ethyl isothiocyanate,benzene, 4-2-isothiocyanatoethyl-1,2-dimethoxy,2-3,4-dimethoxyphenyl ethanisothiocyanate,acmc-20anep,3,4-dimethoxyphenethylisothiocyanate,b-3,4-dimethoxyphenyl ethyl isothiocyanate,3,4-dimethoxy-1-2-isothiocyanatoethyl benzene,4-2-isothiocyanatoethyl-1,2-dimethoxy-benzene PubChem CID: 140856 IUPAC Name: 4-(2-isothiocyanatoethyl)-1,2-dimethoxybenzene SMILES: COC1=CC=C(CCN=C=S)C=C1OC

PubChem CID 140856
CAS 21714-25-0
Molecular Weight (g/mol) 223.29
MDL Number MFCD00041366
SMILES COC1=CC=C(CCN=C=S)C=C1OC
Synonym 3,4-dimethoxyphenethyl isothiocyanate,4-2-isothiocyanatoethyl-1,2-dimethoxybenzene,2-3,4-dimethoxyphenyl ethyl isothiocyanate,benzene, 4-2-isothiocyanatoethyl-1,2-dimethoxy,2-3,4-dimethoxyphenyl ethanisothiocyanate,acmc-20anep,3,4-dimethoxyphenethylisothiocyanate,b-3,4-dimethoxyphenyl ethyl isothiocyanate,3,4-dimethoxy-1-2-isothiocyanatoethyl benzene,4-2-isothiocyanatoethyl-1,2-dimethoxy-benzene
IUPAC Name 4-(2-isothiocyanatoethyl)-1,2-dimethoxybenzene
InChI Key GHYFLDWHIVKQLS-UHFFFAOYSA-N
Molecular Formula C11H13NO2S
13

2-(trifluoromethoxy)phenyl isothiocyanate, Thermo Scientific™

CAS: 175205-33-1 Molecular Formula: C8H4F3NOS Molecular Weight (g/mol): 219.18 MDL Number: MFCD00220860 InChI Key: ZFEJYPIWOGCCFS-UHFFFAOYSA-N PubChem CID: 2777336 IUPAC Name: 1-isothiocyanato-2-(trifluoromethoxy)benzene SMILES: FC(F)(F)OC1=CC=CC=C1N=C=S

PubChem CID 2777336
CAS 175205-33-1
Molecular Weight (g/mol) 219.18
MDL Number MFCD00220860
SMILES FC(F)(F)OC1=CC=CC=C1N=C=S
IUPAC Name 1-isothiocyanato-2-(trifluoromethoxy)benzene
InChI Key ZFEJYPIWOGCCFS-UHFFFAOYSA-N
Molecular Formula C8H4F3NOS
14

4-(1H-Pyrazol-1-yl)phenyl isothiocyanate, 97%, Thermo Scientific™

CAS: 352018-96-3 Molecular Formula: C10H7N3S Molecular Weight (g/mol): 201.25 MDL Number: MFCD02681939 InChI Key: GLAOJNMWLIFKCG-UHFFFAOYSA-N Synonym: 4-1h-pyrazol-1-yl phenyl isothiocyanate,1-4-isothiocyanatophenyl pyrazole,4-1h-pyrazol-1-yl phenylisothiocyanate,1h-pyrazole,1-4-isothiocyanatophenyl,1h-pyrazole, 1-4-isothiocyanatophenyl,4-pyrazolylbenzenisothiocyanate,4-1h-pyrazole-1-yl phenyl isothiocyanate PubChem CID: 2776478 IUPAC Name: 1-(4-isothiocyanatophenyl)pyrazole SMILES: S=C=NC1=CC=C(C=C1)N1C=CC=N1

PubChem CID 2776478
CAS 352018-96-3
Molecular Weight (g/mol) 201.25
MDL Number MFCD02681939
SMILES S=C=NC1=CC=C(C=C1)N1C=CC=N1
Synonym 4-1h-pyrazol-1-yl phenyl isothiocyanate,1-4-isothiocyanatophenyl pyrazole,4-1h-pyrazol-1-yl phenylisothiocyanate,1h-pyrazole,1-4-isothiocyanatophenyl,1h-pyrazole, 1-4-isothiocyanatophenyl,4-pyrazolylbenzenisothiocyanate,4-1h-pyrazole-1-yl phenyl isothiocyanate
IUPAC Name 1-(4-isothiocyanatophenyl)pyrazole
InChI Key GLAOJNMWLIFKCG-UHFFFAOYSA-N
Molecular Formula C10H7N3S