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

• ChemBase编号: 676585
• 分子式: C14H18O4S
• 平均质量: 282.35532
• 单一同位素质量: 282.09258006
• SMILES: S1(=O)(=O)CC(CC1)CCc1cc(C(=O)C)c(cc1)O
• Canonical SMILES: CC(=O)c1cc(CCC2CCS(=O)(=O)C2)ccc1O
• InChI: InChI=1S/C14H18O4S/c1-10(15)13-8-11(4-5-14(13)16)2-3-12-6-7-19(17,18)9-12/h4-5,8,12,16H,2-3,6-7,9H2,1H3
• InChIKey: NDHGSBMVOVMKLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-acetyl-4-hydroxyphenyl)ethyl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[2-(3-acetyl-4-hydroxyphenyl)ethyl]-1λ^6-thiolane-1,1-dione
• 别名: 1-{5-[2-(1,1-dioxidotetrahydro-3-thienyl)ethyl]-2-hydroxyphenyl}ethanone

理论计算性质

JChem

• Acid pKa: 9.446369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7011517
• LogD (pH = 7.4): 1.6973416
• Log P: 1.7012005
• 摩尔折射率: 74.0603 cm^3
• 极化性: 29.111643 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.93
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 4