Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013018

Phytochemical name: Octyl isothiocyanate

Synonymous chemical names:
octyl isothiocyanate

External chemical identifiers:
CID:CID_78161, ChEMBL:CHEMBL2285740, ZINC:ZINC000002168504, SureChEMBL:SCHEMBL331051, MolPort-000-146-976

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Chemical structure information

SMILES:
CCCCCCCCN=C=S

InChI:
InChI=1S/C9H17NS/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3

InChIKey:
YEZHGQZHWKJPCM-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCN=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: 0.693

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Chemical structure download