Basic information
- Standard SMILES
CCOC(=O)c1cccc(SCC(C)=O)c1- InChIKey
CCPZUHXKSXGIGN-UHFFFAOYSA-N- Molecular formula
- C12H14O3S
- Average molar mass
- 238.3 g/mol
- Monoisotopic mass
- 238.06636548
Names & identifiers
- Preferred name
- 3-(2-Oxo-propylsulfanyl)-benzoic acid ethyl ester
- IUPAC
- ethyl 3-(2-oxopropylsulfanyl)benzoate
Names & synonyms
SCHEMBL671033CCPZUHXKSXGIGN-UHFFFAOYSA-N3-(2-Oxo-propylsulfanyl)-benzoic acid ethyl ester
Database identifiers
- PubChem CID
- 66765101
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 68.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 253
Related reactions
5 records
Compound notes
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