3-(Acetylthio)butanoic acid

HCID 257707

Notes Reactions

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Basic information

CAS: 63684-46-8
Standard SMILES: CC(=O)SC(C)CC(=O)O
InChIKey: BSPJWLYNHHCMDG-UHFFFAOYSA-N
Molecular formula: C6H10O3S
Average molar mass: 162.21 g/mol
Monoisotopic mass: 162.03506535

Overview

See also: 3-(Acetylmercapto)-butyric acid (annotation moved to).

Names & identifiers

Preferred name: 3-(Acetylthio)butanoic acid
IUPAC: 3-acetylsulfanylbutanoic acid

Names & synonyms

3-(acetylthio)butanoic acid63684-46-83-acetylmercapto-butyric acidNSC86114SCHEMBL5132296BSPJWLYNHHCMDG-UHFFFAOYSA-NCCG-40538MFCD00085521NSC-86114AKOS024332325SY405644

Database identifiers

CAS: 63684-46-8
PubChem CID: 257707
Nikkaji: J2.828.935I

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 79.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 10
Formal charge: 0
Complexity: 144

Related reactions

1 records

New reaction record

HRID 1391193As productuspto-grants-1979_02

Compound notes

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