Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004881

Phytochemical name: 2-Methylbutyl isothiocyanate

Synonymous chemical names:
2-methylbutyl isothiocyanate, 2-methyl butyl isothiocyanate, 2-methyl-butyl isothiocyanate

External chemical identifiers:
CID:CID_138225, SureChEMBL:SCHEMBL3123999, MolPort-000-146-985

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Chemical structure information

SMILES:
CC(CC)CN=C=S

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

InChIKey:
MKWQGOSIKKPMLW-UHFFFAOYSA-N

DeepSMILES:
CCCC))CN=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: 0.581

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Chemical structure download