4-(Propylsulfanyl)butanoic acid

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Basic information

CAS: 79313-53-4
Standard SMILES: CCCSCCCC(=O)O
InChIKey: BFDYUYMNXYTUCS-UHFFFAOYSA-N
Molecular formula: C7H14O2S
Average molar mass: 162.25 g/mol
Monoisotopic mass: 162.07145086

Names & identifiers

Preferred name: 4-(Propylsulfanyl)butanoic acid
IUPAC: 4-propylsulfanylbutanoic acid

Names & synonyms

4-(propylsulfanyl)butanoic acid79313-53-44-propylsulfanylbutanoic acid4-(Propylthio)butanoic acidButanoic acid,4-(propylthio)-NSC147637SCHEMBL5328467DTXSID70301970AKOS000220417NSC 147637NSC-147637A1-03549

Database identifiers

CAS: 79313-53-4
PubChem CID: 287580
DTXSID: DTXSID70301970

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 62.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 10
Formal charge: 0
Complexity: 93.6

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Compound notes

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