Basic information
- CAS
65591-76-6- Standard SMILES
CCC(=O)CC(c1ccccc1)c1c(O)sc2ccccc2c1=O- InChIKey
HLRCOLAUYAPJFL-UHFFFAOYSA-N- Molecular formula
- C20H18O3S
- Average molar mass
- 338.4 g/mol
- Monoisotopic mass
- 338.09766561
Names & identifiers
- Preferred name
- 4-hydroxy-3-(3-oxo-1-phenylpentyl)-2H-thiochromen-2-one
- IUPAC
- 2-hydroxy-3-(3-oxo-1-phenylpentyl)thiochromen-4-one
Names & synonyms
65591-76-64-hydroxy-3-(3-oxo-1-phenylpentyl)-2H-thiochromen-2-oneSTK3654302-hydroxy-3-(3-oxo-1-phenylpentyl)thiochromen-4-oneOprea1_682310CBDivE_005048CHEMBL1624803DTXSID203963362H-1-Benzothiopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylpentyl)-ZINC03982965AKOS005442943ST50863672
Show more names
4-hydroxy-3-(3-oxo-1-phenylpentyl)benzo[e]thiin-2-one2-Hydroxy-3-(3-oxo-1-phenylpentyl)-4H-1-benzothiopyran-4-one
Database identifiers
- CAS
65591-76-6- PubChem CID
- 3781492
- DTXSID
DTXSID20396336- ChEMBL
CHEMBL1624803
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 79.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 519
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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