I+/--[(Acetylthio)methyl]-4-(1-methylethyl)-I(3)-oxobenzenebutanoic acid
Basic information
- CAS
101973-78-8- Standard SMILES
CC(=O)SCC(CC(=O)c1ccc(C(C)C)cc1)C(=O)O- InChIKey
ZHTUKUPLUSUTSN-UHFFFAOYSA-N- Molecular formula
- C16H20O4S
- Average molar mass
- 308.4 g/mol
- Monoisotopic mass
- 308.10823029
Names & identifiers
- Preferred name
- I+/--[(Acetylthio)methyl]-4-(1-methylethyl)-I(3)-oxobenzenebutanoic acid
- IUPAC
- 2-(acetylsulfanylmethyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
Names & synonyms
DTXSID701165696101973-78-82-[(Acetylsulfanyl)methyl]-4-oxo-4-[4-(propan-2-yl)phenyl]butanoic acidI+/--[(Acetylthio)methyl]-4-(1-methylethyl)-I(3)-oxobenzenebutanoic acid
Database identifiers
- CAS
101973-78-8- PubChem CID
- 13655642
- DTXSID
DTXSID701165696
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 96.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 384
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Compound notes
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