Summary

IMPPAT Phytochemical identifier: IMPHY016931

Phytochemical name: Butanenitrile, 4-(methylthio)-

Synonymous chemical names:
3-(methylthio)propyl cyanide

External chemical identifiers:
CID:100962, ZINC:ZINC000006019704, SureChEMBL:SCHEMBL371401, MolPort-003-849-111

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Chemical structure information

SMILES:
CSCCCC#N

InChI:
InChI=1S/C5H9NS/c1-7-5-3-2-4-6/h2-3,5H2,1H3

InChIKey:
JPWPMBYFDCHLKL-UHFFFAOYSA-N

DeepSMILES:
CSCCCC#N

Functional groups:
CC#N, CSC

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic nitrogen compounds

ClassyFire Class: Organonitrogen compounds

ClassyFire Subclass: Organic cyanides

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: -1.301

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Chemical structure download