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

• ChemBase编号: 169281
• 分子式: C24H27F3N2O2S3
• 平均质量: 528.6735896
• 单一同位素质量: 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-KPSZGOFPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methanesulfonylsulfanyl)ethyl]-4-{3-[(9E)-2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}piperazine
• IUPAC传统名: 1-[2-(methanesulfonylsulfanyl)ethyl]-4-{3-[(9E)-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl}piperazine
• 别名: trans-(E)-Flupentixol Methanethiosulfonate

登记号

• PubChem SID: 162263413
• PubChem CID: 71316892

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2479005
• LogD (pH = 7.4): 4.0103984
• Log P: 4.6991944
• 摩尔折射率: 147.531 cm^3
• 极化性: 52.898853 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: Tan Powder

详细说明

Toronto Research Chemicals - F598010

A thiol reactive derivative of Flupentixol.