Summary

IMPPAT Phytochemical identifier: IMPHY015737

Phytochemical name: Hexyl isothiocyanate

Synonymous chemical names:
hexyl isothiocyanate

External chemical identifiers:
CID:78120, ChEMBL:CHEMBL298717, ZINC:ZINC000002146665, FDASRS:2S7C3GA0Z5, SureChEMBL:SCHEMBL331230, MolPort-000-147-103

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Chemical structure information

SMILES:
CCCCCCN=C=S

InChI:
InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3

InChIKey:
WXYAXKKXIGHXDS-UHFFFAOYSA-N

DeepSMILES:
CCCCCCN=C=S

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 Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 0.847

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Chemical structure download