1-[2-(methanesulfonylsulfanyl)ethyl]-4-{3-[(9Z)-2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}piperazine

• ChemBase ID: 169280
• Molecular Formular: C24H27F3N2O2S3
• Molecular Mass: 528.6735896
• Monoisotopic Mass: 528.11867577
• SMILES: c1cccc2c1/C(=C/CCN1CCN(CC1)CCSS(=O)(=O)C)/c1c(S2)ccc(c1)C(F)(F)F
• Canonical SMILES: CS(=O)(=O)SCCN1CCN(CC1)CC/C=C\1/c2ccccc2Sc2c1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C24H27F3N2O2S3/c1-34(30,31)32-16-15-29-13-11-28(12-14-29)10-4-6-19-20-5-2-3-7-22(20)33-23-9-8-18(17-21(19)23)24(25,26)27/h2-3,5-9,17H,4,10-16H2,1H3/b19-6-
• InChIKey: MZCNISZPXRZDFX-SWNXQHNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methanesulfonylsulfanyl)ethyl]-4-{3-[(9Z)-2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}piperazine
• IUPAC Traditional name: 1-[2-(methanesulfonylsulfanyl)ethyl]-4-{3-[(9Z)-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl}piperazine
• Synonyms: cis-(Z)-Flupentixol Methanethiosulfonate

Database IDs

• PubChem SID: 162263412
• PubChem CID: 71316891

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2479005
• LogD (pH = 7.4): 4.0103984
• Log P: 4.6991944
• Molar Refractivity: 147.531 cm^3
• Polarizability: 52.898853 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Tan Solid

DETAILS

Toronto Research Chemicals - F598000

A thiol reactive derivative of Flupentixol.