Summary

IMPPAT Phytochemical identifier: IMPHY007350

Phytochemical name: 5-(Methylsulfanyl)pentanenitrile

Synonymous chemical names:
5-methylthio-pentanenitrile, 5-methylthiopentanenitrile

External chemical identifiers:
CID:93320, ZINC:ZINC000006019706, SureChEMBL:SCHEMBL4123525, MolPort-013-063-844

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Chemical structure information

SMILES:
CSCCCCC#N

InChI:
InChI=1S/C6H11NS/c1-8-6-4-2-3-5-7/h2-4,6H2,1H3

InChIKey:
XPUDGEZWSNPCMM-UHFFFAOYSA-N

DeepSMILES:
CSCCCCC#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: -0.866

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Chemical structure download