Summary

IMPPAT Phytochemical identifier: IMPHY016369

Phytochemical name: 3-Mercapto-1-hexanol

Synonymous chemical names:
3-mercaptohexanol

External chemical identifiers:
CID:521348, ChEBI:77690, FDASRS:U3TIX8Z92N, SureChEMBL:SCHEMBL113617, MolPort-006-390-375

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Chemical structure information

SMILES:
CCCC(CCO)S

InChI:
InChI=1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3

InChIKey:
TYZFMFVWHZKYSE-UHFFFAOYSA-N

DeepSMILES:
CCCCCCO)))S

Functional groups:
CO, CS

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organosulfur compounds

ClassyFire Class: Thiols

ClassyFire Subclass: Alkylthiols

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty alcohols

NP-Likeness score: 1.018

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Chemical structure download