Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009131

Phytochemical name: 4-(Methylthio)butyl thiocyanate

Synonymous chemical names:
1-thiocyanato-4-(methylthio)butane

External chemical identifiers:
CID:CID_89295500, ZINC:ZINC000014766238, SureChEMBL:SCHEMBL14294571

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Chemical structure information

SMILES:
CSCCCCSC#N

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

InChIKey:
FUCWJZPPDWREHP-UHFFFAOYSA-N

DeepSMILES:
CSCCCCSC#N

Functional groups:
CSC#N, CSC

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organosulfur compounds

ClassyFire Class: Thiocyanates

NP-Likeness score: -0.634

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Chemical structure download