Basic information
- Standard SMILES
O=C(O)c1cccc2c1CCc1cc(O)ccc1S2- InChIKey
IDIJYEGRPVXXDI-UHFFFAOYSA-N- Molecular formula
- C15H12O3S
- Average molar mass
- 272.3 g/mol
- Monoisotopic mass
- 272.05071541
Names & identifiers
- Preferred name
- 2-Hydroxy-9-carboxy-10,11-dihydrodibenzo[b,f]thiepin
- IUPAC
- 3-hydroxy-5,6-dihydrobenzo[b][1]benzothiepine-7-carboxylic acid
Names & synonyms
SCHEMBL11427495IDIJYEGRPVXXDI-UHFFFAOYSA-N2-hydroxy-9-carboxy-10,11-dihydrodibenzo[b,f]thiepin2-hydroxy-9-carboxy-10,11-dihydrodibenzo[ b,f] thiepin
Database identifiers
- PubChem CID
- 23337041
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 82.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 346
Related reactions
6 records
Compound notes
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