3-[2-(4-propanoylphenyl)ethyl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 861790
• 分子式: C15H20O3S
• 平均质量: 280.3825
• 单一同位素质量: 280.1133155
• SMILES: S1(=O)(=O)CC(CC1)CCc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)CCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H20O3S/c1-2-15(16)14-7-5-12(6-8-14)3-4-13-9-10-19(17,18)11-13/h5-8,13H,2-4,9-11H2,1H3
• InChIKey: SMOPCCZMRBDGIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-propanoylphenyl)ethyl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[2-(4-propanoylphenyl)ethyl]-1λ^6-thiolane-1,1-dione
• 别名: 1-{4-[2-(1,1-dioxidotetrahydro-3-thienyl)ethyl]phenyl}propan-1-one

理论计算性质

JChem

• Acid pKa: 16.810677
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0553017
• LogD (pH = 7.4): 2.0553017
• Log P: 2.0553017
• 摩尔折射率: 76.7063 cm^3
• 极化性: 30.321726 Å^3
• 极化表面积: 51.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.69
• 极化表面积: 51.21 Å^2
• 可自由旋转的化学键: 5