Basic information
- CAS
77693-03-9- Standard SMILES
Cc1ccc2c(c1)CC(=O)c1cc(C(C)C(=O)O)ccc1S2- InChIKey
HPAFMJRQXOLETH-UHFFFAOYSA-N- Molecular formula
- C18H16O3S
- Average molar mass
- 312.4 g/mol
- Monoisotopic mass
- 312.08201554
Names & identifiers
- Preferred name
- Dibenzo(b,f)thiepin-2-acetic acid, 10,11-dihydro-alpha,8-dimethyl-11-oxo-
- IUPAC
- 2-(8-methyl-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid
Names & synonyms
BRN 508786710,11-Dihydro-alpha,8-dimethyl-11-oxo-dibenzo(b,f)thiepin-2-acetic acid77693-03-92-(8-Methyl-10,11-dihydro-11-oxodibenzo(b,f)thiepin-2-yl)propionic acidDIBENZO(b,f)THIEPIN-2-ACETIC ACID, 10,11-DIHYDRO-alpha,8-DIMETHYL-11-OXO-Propionic acid, 2-(8-methyl-10,11-dihydro-11-oxodibenzo(b,f)thiepin-2-yl)-RefChem:337185CHEMBL10633SCHEMBL11332233DTXSID109988832-(8-methyl-11-oxo-10,11-dihydrodibenzo[b,f]thiepin-2-yl)propanoic acid
Database identifiers
- CAS
77693-03-9- PubChem CID
- 53709
- DTXSID
DTXSID10998883- ChEMBL
CHEMBL10633
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 79.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 450
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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