Dibenzo(b,e)thiepin-11-acetic acid, 6,11-dihydro-
Basic information
- CAS
21607-71-6- Standard SMILES
O=C(O)CC1c2ccccc2CSc2ccccc21- InChIKey
MYBCZRPHNGTXMY-UHFFFAOYSA-N- Molecular formula
- C16H14O2S
- Average molar mass
- 270.3 g/mol
- Monoisotopic mass
- 270.07145086
Names & identifiers
- Preferred name
- Dibenzo(b,e)thiepin-11-acetic acid, 6,11-dihydro-
- IUPAC
- 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)acetic acid
Names & synonyms
21607-71-6Dibenzo(b,e)thiepin-11-acetic acid, 6,11-dihydro-BRN 1385587VUFB-101126H,11H-Dibenzo(b,e)thiepin-11-acetic acid6,11-Dihydrodibenzo(b,e)thiepin-11-acetic acidRefChem:3370962-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)acetic acid6,11-dihydrodibenzo[b,e]thiepin-11-ylacetic acidDTXSID10944209AE-641/30114009(6,11-Dihydrodibenzo[b,e]thiepin-11-yl)acetic acid
Database identifiers
- CAS
21607-71-6- PubChem CID
- 210783
- DTXSID
DTXSID10944209
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 331
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Compound notes
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