Basic information
- CAS
5330-94-9- Standard SMILES
COc1ccc(CC(C)SC(CC(=O)O)C(=O)O)cc1- InChIKey
GDEPUXNCMBNXHG-UHFFFAOYSA-N- Molecular formula
- C14H18O5S
- Average molar mass
- 298.36 g/mol
- Monoisotopic mass
- 298.08749484
Names & identifiers
- Preferred name
- 2-{[1-(4-Methoxyphenyl)propan-2-yl]sulfanyl}butanedioic acid
- IUPAC
- 2-[1-(4-methoxyphenyl)propan-2-ylsulfanyl]butanedioic acid
Names & synonyms
5330-94-92-{[1-(4-methoxyphenyl)propan-2-yl]sulfanyl}butanedioic acidNSC2541DTXSID70277489NSC-2541[[2-(4-METHOXYPHENYL)-1-METHYLETHYL]THIO]SUCCINIC ACID
Database identifiers
- CAS
5330-94-9- PubChem CID
- 220182
- DTXSID
DTXSID70277489
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 326
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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