Basic information
- CAS
60811-11-2- Standard SMILES
CN1CCN(C2=Cc3ccccc3Sc3cc(F)c(F)cc32)CC1.CS(=O)(=O)O- InChIKey
OYKXYDYQFGMEKY-UHFFFAOYSA-N- Molecular formula
- C20H22F2N2O3S2
- Average molar mass
- 440.5 g/mol
- Monoisotopic mass
- 440.10399124
Names & identifiers
- Preferred name
- Piperazine, 1-(7,8-difluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate
- IUPAC
- 1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid
Names & synonyms
Piperazine, 1-(7,8-difluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate60811-11-2DTXSID402096517,8-Difluoro-10-(4-methylpiperazino)dibenzo(b,f)thiepin methanesulfonate1-(7,8-Difluorodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine methanesulfonateRefChem:372421DTXCID90132142MLS000549180CHEMBL1313622HMS2342N22SMR000113910Methanesulfonic acid--1-(7,8-difluorodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine (1/1)
Database identifiers
- CAS
60811-11-2- PubChem CID
- 3045478
- DTXSID
DTXSID40209651- ChEMBL
CHEMBL1313622
Properties
Computed structural properties
- Topological polar surface area
- 94.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 1
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 571
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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