Piperazine, 1-(10,11-dihydro-8-((2-methylpropyl)thio)dibenzo(b,f)thiepin-10-yl)-4-methyl-, methanesulfonate, hydrate (2:4:3)
Basic information
- CAS
39841-95-7- Standard SMILES
CC(C)CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2.CS(=O)(=O)O.CS(=O)(=O)O- InChIKey
ZYAWVWOIHVFAQE-UHFFFAOYSA-N- Molecular formula
- C25H38N2O6S4
- Average molar mass
- 590.8 g/mol
- Monoisotopic mass
- 590.16127163
Names & identifiers
- Preferred name
- Piperazine, 1-(10,11-dihydro-8-((2-methylpropyl)thio)dibenzo(b,f)thiepin-10-yl)-4-methyl-, methanesulfonate, hydrate (2:4:3)
- IUPAC
- methanesulfonic acid;1-methyl-4-[3-(2-methylpropylsulfanyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
Names & synonyms
39841-95-7Piperazine, 1-(10,11-dihydro-8-((2-methylpropyl)thio)dibenzo(b,f)thiepin-10-yl)-4-methyl-, methanesulfonate, hydrate (2:4:3)RefChem:371902DTXSID50960408Methanesulfonic acid--1-methyl-4-{8-[(2-methylpropyl)sulfanyl]-10,11-dihydrodibenzo[b,f]thiepin-10-yl}piperazine (2/1)
Database identifiers
- CAS
39841-95-7- PubChem CID
- 217894
- DTXSID
DTXSID50960408
Properties
Computed structural properties
- Topological polar surface area
- 183 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 556
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Related reactions
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Compound notes
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