Summary

IMPPAT Phytochemical identifier: IMPHY015388

Phytochemical name: 1-Isothiocyanato-4-methylpentane

Synonymous chemical names:
4-methylpentyl isothiocyanate

External chemical identifiers:
CID:519452, ZINC:ZINC000032150353, SureChEMBL:SCHEMBL1021255

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Chemical structure information

SMILES:
S=C=NCCCC(C)C

InChI:
InChI=1S/C7H13NS/c1-7(2)4-3-5-8-6-9/h7H,3-5H2,1-2H3

InChIKey:
CZWUENKYXFGDIG-UHFFFAOYSA-N

DeepSMILES:
S=C=NCCCCC)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: 1.039

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Chemical structure download