1-Piperazineethanol, 4-(2-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, S,1-dioxide
Basic information
- CAS
73225-76-0- Standard SMILES
O=S1c2ccc(Cl)cc2CC(N2CC[N+]([O-])(CCO)CC2)c2ccccc21- InChIKey
OCIFGRNVUJBEKO-UHFFFAOYSA-N- Molecular formula
- C20H23ClN2O3S
- Average molar mass
- 406.9 g/mol
- Monoisotopic mass
- 406.1117915
Names & identifiers
- Preferred name
- 1-Piperazineethanol, 4-(2-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, S,1-dioxide
- IUPAC
- 2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol
Names & synonyms
Docloxythepin N,S-dioxideBRN 084971973225-76-01-Piperazineethanol, 4-(2-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, S,1-dioxideRefChem:233729DTXSID509939532-Chloro-10-[4-(2-hydroxyethyl)-4-oxo-4lambda~5~-piperazin-1-yl]-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f]thiepin-5-one
Database identifiers
- CAS
73225-76-0- PubChem CID
- 3055985
- DTXSID
DTXSID50993953
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 543
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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