Basic information
- CAS
60811-16-7- Standard SMILES
Cl.Cl.[O-][N+]1(CCO)CCN(C2Cc3ccccc3Sc3cc(F)c(F)cc32)CC1- InChIKey
SBEMIYIEXIBDTA-UHFFFAOYSA-N- Molecular formula
- C20H24Cl2F2N2O2S
- Average molar mass
- 465.4 g/mol
- Monoisotopic mass
- 464.0903609
Names & identifiers
- Preferred name
- 1-Piperazineethanol, 4-(7,8-difluoro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, 1-oxide, dihydrochloride
- IUPAC
- 2-[4-(2,3-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride
Names & synonyms
4-(7,8-Difluoro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazineethanol 1-oxide 2HCl60811-16-71-Piperazineethanol, 4-(7,8-difluoro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, 1-oxide, dihydrochlorideRefChem:233844DTXSID709762882-[4-(7,8-Difluoro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-1-oxo-1lambda~5~-piperazin-1-yl]ethan-1-ol--hydrogen chloride (1/2)
Database identifiers
- CAS
60811-16-7- PubChem CID
- 3045481
- DTXSID
DTXSID70976288
Properties
Computed structural properties
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 506
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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