4a(2)-(Methylthio)[1,1a(2)-biphenyl]-4-butanoic acid
Basic information
- CAS
893640-99-8- Standard SMILES
CSc1ccc(-c2ccc(CCCC(=O)O)cc2)cc1- InChIKey
HVKAJPYEQAXPAL-UHFFFAOYSA-N- Molecular formula
- C17H18O2S
- Average molar mass
- 286.4 g/mol
- Monoisotopic mass
- 286.10275099
Names & identifiers
- Preferred name
- 4a(2)-(Methylthio)[1,1a(2)-biphenyl]-4-butanoic acid
- IUPAC
- 4-[4-(4-methylsulfanylphenyl)phenyl]butanoic acid
Names & synonyms
DTXSID001246788AKOS004116501893640-99-84a(2)-(Methylthio)[1,1a(2)-biphenyl]-4-butanoic acid4-[4'-(Methylsulfanyl)[1,1'-biphenyl]-4-yl]butanoic acid
Database identifiers
- CAS
893640-99-8- PubChem CID
- 23005259
- DTXSID
DTXSID001246788
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 289
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Compound notes
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