3-[2-(1H-indol-6-yl)ethyl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 602968
• 分子式: C14H17NO2S
• 平均质量: 263.35528
• 单一同位素质量: 263.09799979
• SMILES: S1(=O)(=O)CC(CC1)CCc1cc2[nH]ccc2cc1
• Canonical SMILES: O=S1(=O)CCC(C1)CCc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C14H17NO2S/c16-18(17)8-6-12(10-18)2-1-11-3-4-13-5-7-15-14(13)9-11/h3-5,7,9,12,15H,1-2,6,8,10H2
• InChIKey: VPTIEPSSEBAKOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-indol-6-yl)ethyl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[2-(1H-indol-6-yl)ethyl]-1λ^6-thiolane-1,1-dione
• 别名: 6-[2-(1,1-dioxidotetrahydro-3-thienyl)ethyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 16.601088
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8958802
• LogD (pH = 7.4): 1.8958802
• Log P: 1.8958802
• 摩尔折射率: 72.7631 cm^3
• 极化性: 29.948765 Å^3
• 极化表面积: 49.93 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: 2
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.52
• 极化表面积: 49.93 Å^2
• 可自由旋转的化学键: 3