2-{[2-(trifluoromethyl)quinolin-4-yl]amino}ethane-1-thiol

• ChemBase编号: 93725
• 分子式: C12H11F3N2S
• 平均质量: 272.2893496
• 单一同位素质量: 272.05950402
• SMILES: n1c(cc(c2ccccc12)NCCS)C(F)(F)F
• Canonical SMILES: SCCNc1cc(nc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C12H11F3N2S/c13-12(14,15)11-7-10(16-5-6-18)8-3-1-2-4-9(8)17-11/h1-4,7,18H,5-6H2,(H,16,17)
• InChIKey: POAJVTSNBNZECZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(trifluoromethyl)quinolin-4-yl]amino}ethane-1-thiol
• IUPAC传统名: 2-{[2-(trifluoromethyl)quinolin-4-yl]amino}ethanethiol
• 别名: 4-[(2-Mercaptoethyl)amino]-2-(trifluoromethyl)quinoline; 2-{[2-(Trifluoromethyl)quinolin-4-yl]amino}ethanethiol

登记号

• PubChem SID: 162104914
• PubChem CID: 45933602

理论计算性质

• Acid pKa: 10.072331
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.223581
• LogD (pH = 7.4): 3.2712255
• Log P: 3.2727373
• 摩尔折射率: 68.2497 cm^3
• 极化性: 25.787228 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Toxic