3-(4-Methoxyphenyl)-2-thioxopropanoic acid
Basic information
- CAS
6331-82-4- Standard SMILES
COc1ccc(CC(=S)C(=O)O)cc1- InChIKey
DXCRVNNWJNUFGK-UHFFFAOYSA-N- Molecular formula
- C10H10O3S
- Average molar mass
- 210.25 g/mol
- Monoisotopic mass
- 210.03506535
Names & identifiers
- Preferred name
- 3-(4-Methoxyphenyl)-2-thioxopropanoic acid
- IUPAC
- 3-(4-methoxyphenyl)-2-sulfanylidenepropanoic acid
Names & synonyms
6331-82-43-(4-methoxyphenyl)-2-sulfanylidenepropanoic acid3-(4-methoxyphenyl)-2-thioxopropanoic acidNSC37333DTXSID80284462NSC-37333
Database identifiers
- CAS
6331-82-4- PubChem CID
- 235683
- DTXSID
DTXSID80284462- Nikkaji
- J1.408.346D
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 78.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 219
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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