Summary

IMPPAT Phytochemical identifier: IMPHY016678

Phytochemical name: Heptyl isothiocyanate

Synonymous chemical names:
heptyl isothiocyanate

External chemical identifiers:
CID:78152, ChEMBL:CHEMBL2285739, ZINC:ZINC000002390123, SureChEMBL:SCHEMBL330703, MolPort-000-156-219

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Chemical structure information

SMILES:
CCCCCCCN=C=S

InChI:
InChI=1S/C8H15NS/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3

InChIKey:
LIPUQNPCPLDDBO-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCN=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: 0.762

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Chemical structure download