Summary

IMPPAT Phytochemical identifier: IMPHY006990

Phytochemical name: Erucin

Synonymous chemical names:
4-(methylthio)butyl isothiocyanate, 4-methylthiobutyl isothiocyanate, 4-methylthiobutyl-isothiocyanate, erucin

External chemical identifiers:
CID:78160, ChEMBL:CHEMBL2151143, ZINC:ZINC000002383009, FDASRS:CTE370DL3U, SureChEMBL:SCHEMBL435774, MolPort-003-849-116

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Chemical structure information

SMILES:
CSCCCCN=C=S

InChI:
InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3

InChIKey:
IHQDGXUYTSZGOG-UHFFFAOYSA-N

DeepSMILES:
CSCCCCN=C=S

Functional groups:
CN=C=S, CSC

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organosulfur compounds

ClassyFire Class: Isothiocyanates

NP-Likeness score: 0.102

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Chemical structure download