4-[2-(2,3,6-trifluorophenyl)ethyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 679541
• 分子式: C12H14F3NO2S
• 平均质量: 293.3052696
• 单一同位素质量: 293.06973435
• SMILES: S1(=O)(=O)CCN(CC1)CCc1c(c(ccc1F)F)F
• Canonical SMILES: Fc1ccc(c(c1CCN1CCS(=O)(=O)CC1)F)F
• InChI: InChI=1S/C12H14F3NO2S/c13-10-1-2-11(14)12(15)9(10)3-4-16-5-7-19(17,18)8-6-16/h1-2H,3-8H2
• InChIKey: QAEBMZRILZKVNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,3,6-trifluorophenyl)ethyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[2-(2,3,6-trifluorophenyl)ethyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[2-(2,3,6-trifluorophenyl)ethyl]thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 极化性: 25.522629 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.291635
• LogD (pH = 7.4): 1.2917647
• Log P: 1.2917664
• 摩尔折射率: 65.6067 cm^3

Provided by Chembridge

• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -1.36