Methyl 4-(4-hydroxy-3-oxo-butyl)sulfanylbenzoate
Basic information
- CAS
70570-30-8- Standard SMILES
COC(=O)c1ccc(SCCC(=O)CO)cc1- InChIKey
CYSVCETXGOUITH-UHFFFAOYSA-N- Molecular formula
- C12H14O4S
- Average molar mass
- 254.3 g/mol
- Monoisotopic mass
- 254.0612801
Names & identifiers
- Preferred name
- Methyl 4-(4-hydroxy-3-oxo-butyl)sulfanylbenzoate
- IUPAC
- methyl 4-(4-hydroxy-3-oxobutyl)sulfanylbenzoate
Names & synonyms
70570-30-8NSC319981METHYL 4-(4-HYDROXY-3-OXO-BUTYL)SULFANYLBENZOATEDTXSID10317732NSC-319981METHYL 4-[(4-HYDROXY-3-OXOBUTYL)SULFANYL]BENZOATE
Database identifiers
- CAS
70570-30-8- PubChem CID
- 330736
- DTXSID
DTXSID10317732
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 88.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 259
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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