3-[2-(1,2-dihydroacenaphthylen-5-yl)ethyl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 636567
• 分子式: C18H20O2S
• 平均质量: 300.4152
• 单一同位素质量: 300.11840088
• SMILES: S1(=O)(=O)CC(CCc2c3c4c(CCc4ccc3)cc2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)CCc1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C18H20O2S/c19-21(20)11-10-13(12-21)4-5-14-6-7-16-9-8-15-2-1-3-17(14)18(15)16/h1-3,6-7,13H,4-5,8-12H2
• InChIKey: RDQZOWMUCYABFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1,2-dihydroacenaphthylen-5-yl)ethyl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[2-(1,2-dihydroacenaphthylen-5-yl)ethyl]-1λ^6-thiolane-1,1-dione
• 别名: 3-[2-(1,2-dihydroacenaphthylen-5-yl)ethyl]tetrahydrothiophene 1,1-dioxide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.349712
• LogD (pH = 7.4): 3.349712
• Log P: 3.349712
• 摩尔折射率: 86.407 cm^3
• 极化性: 35.06645 Å^3
• 极化表面积: 34.14 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: 0
• Log P: 3.68
• LOG S: -5.64
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 3