Summary

IMPPAT Phytochemical identifier: IMPHY015349

Phytochemical name: 1-Isothiocyanato-3-methylbutane

Synonymous chemical names:
3-methylbutyl isothiocyanate

External chemical identifiers:
CID:79086, ZINC:ZINC000002528121, FDASRS:HLP916O2C9, SureChEMBL:SCHEMBL1679686, MolPort-000-157-137

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Chemical structure information

SMILES:
CC(CCN=C=S)C

InChI:
InChI=1S/C6H11NS/c1-6(2)3-4-7-5-8/h6H,3-4H2,1-2H3

InChIKey:
JATNWMBUDXLMEO-UHFFFAOYSA-N

DeepSMILES:
CCCCN=C=S)))))C

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: Fatty alcohols

NP-Likeness score: 0.517

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Chemical structure download