Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003632

Phytochemical name: sec-Butyl isothiocyanate

Synonymous chemical names:
sec-butylisothiocyanate, sec-butyl-isothiocyanate, 2-butyl-isothiocyanate, 2-butyl isothiocyanates, sec-butyl isothiocyanate, 2-butyl isothiocyanate

External chemical identifiers:
CID:CID_78151, ChEMBL:CHEMBL3593576, FDASRS:126JI237AW, SureChEMBL:SCHEMBL331115, MolPort-000-146-961

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Chemical structure information

SMILES:
CC(N=C=S)CC

InChI:
InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3

InChIKey:
TUFJIDJGIQOYFY-UHFFFAOYSA-N

DeepSMILES:
CCN=C=S)))CC

Functional groups:
CN=C=S

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organosulfur compounds

ClassyFire Class: Isothiocyanates

NP Classifier Biosynthetic pathway: Fatty acids

NP-Likeness score: -0.08

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Chemical structure download