Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009128

Phytochemical name: 4-Mercaptobutyl isothiocyanate

Synonymous chemical names:
4-mercaptobutyl isothiocyanate

External chemical identifiers:
CID:CID_85704368, SureChEMBL:SCHEMBL13526013

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Chemical structure information

SMILES:
SCCCCN=C=S

InChI:
InChI=1S/C5H9NS2/c7-4-2-1-3-6-5-8/h7H,1-4H2

InChIKey:
NSHSQTFUNFUMRM-UHFFFAOYSA-N

DeepSMILES:
SCCCCN=C=S

Functional groups:
CS, 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-Likeness score: 0.826

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Chemical structure download