3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}-1λ6-thiane-1,1-dione

• ChemBase编号: 355692
• 分子式: C12H13ClF3NO2S
• 平均质量: 327.7503296
• 单一同位素质量: 327.030762
• SMILES: S1(=O)(=O)CC(Cc2ncc(C(F)(F)F)cc2Cl)CCC1
• Canonical SMILES: Clc1cc(cnc1CC1CCCS(=O)(=O)C1)C(F)(F)F
• InChI: InChI=1S/C12H13ClF3NO2S/c13-10-5-9(12(14,15)16)6-17-11(10)4-8-2-1-3-20(18,19)7-8/h5-6,8H,1-4,7H2
• InChIKey: PXTJWTUBPFDJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}-1λ^6-thiane-1,1-dione
• IUPAC传统名: 3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}-1λ^6-thiane-1,1-dione
• 别名: 3-chloro-2-[(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)methyl]-5-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9351813
• LogD (pH = 7.4): 1.9352541
• Log P: 1.9352549
• 摩尔折射率: 69.8744 cm^3
• 极化性: 27.150877 Å^3
• 极化表面积: 47.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.57
• 极化表面积: 47.03 Å^2
• 可自由旋转的化学键: 3