N-[(1E,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-ylidene]-2-methylpropane-2-sulfinamide

• ChemBase编号: 167111
• 分子式: C20H21Cl2NOS
• 平均质量: 394.35784
• 单一同位素质量: 393.07209066
• SMILES: C\1(=N\[S@](=O)C(C)(C)C)/c2c([C@@H](CC1)c1ccc(c(c1)Cl)Cl)cccc2
• Canonical SMILES: O=[S@](C(C)(C)C)/N=C/1\CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C20H21Cl2NOS/c1-20(2,3)25(24)23-19-11-9-14(15-6-4-5-7-16(15)19)13-8-10-17(21)18(22)12-13/h4-8,10,12,14H,9,11H2,1-3H3/b23-19+/t14-,25+/m0/s1
• InChIKey: QCZNDNJKGBTUIR-XFZRPWFASA-N

名称和登记号

名称

• IUPAC标准名: N-[(1E,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-ylidene]-2-methylpropane-2-sulfinamide
• IUPAC传统名: (R)-N-[(1E,4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-ylidene]-2-methylpropane-2-sulfinamide
• 别名: [S(R)]-N-[(4S)-4-(3,4-Dichlorophenyl)-3,4-dihydro-1(2H)-naphthalenylidene]-2-methyl-2-propanesulfinamide

登记号

• CAS号: 674767-90-9
• PubChem SID: 162261244
• PubChem CID: 71315986

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.8448563
• LogD (pH = 7.4): 5.846183
• Log P: 5.8462
• 摩尔折射率: 106.338 cm^3
• 极化性: 41.93186 Å^3
• 极化表面积: 29.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - D435651

Sertraline intermediate.