Summary

IMPPAT Phytochemical identifier: IMPHY005996

Phytochemical name: Crotonyl isothiocyanate

Synonymous chemical names:
crotonyl-isothiocyanate

External chemical identifiers:
CID:5365813, ZINC:ZINC000004253936, MolPort-000-153-675

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Chemical structure information

SMILES:
C/C=C/C(=O)N=C=S

InChI:
InChI=1S/C5H5NOS/c1-2-3-5(7)6-4-8/h2-3H,1H3/b3-2+

InChIKey:
GGYYXENTGJDZTN-NSCUHMNNSA-N

DeepSMILES:
C/C=C/C=O)N=C=S

Functional groups:
C/C=C/C(=O)N=C=S

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organosulfur compounds

ClassyFire Class: Isothiocyanates

ClassyFire Subclass: Isothiocyanate acids

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP-Likeness score: 0.227

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Chemical structure download