2-{[6-methyl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}ethan-1-ol

• ChemBase编号: 95414
• 分子式: C9H10F3NOS
• 平均质量: 237.2420096
• 单一同位素质量: 237.04351961
• SMILES: n1c(cc(cc1C)C(F)(F)F)SCCO
• Canonical SMILES: OCCSc1nc(C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C9H10F3NOS/c1-6-4-7(9(10,11)12)5-8(13-6)15-3-2-14/h4-5,14H,2-3H2,1H3
• InChIKey: RQZLNKRENUYFHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-methyl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}ethan-1-ol
• IUPAC传统名: 2-{[6-methyl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}ethanol
• 别名: 2-{[6-methyl-4-(trifluoromethyl)-2-pyridyl]thio}ethan-1-ol

登记号

• MDL号: MFCD00828975
• PubChem SID: 162082063
• PubChem CID: 2779726

理论计算性质

• Acid pKa: 15.436092
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0270607
• LogD (pH = 7.4): 2.037544
• Log P: 2.0376792
• 摩尔折射率: 54.0342 cm^3
• 极化性: 19.767849 Å^3
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true