N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-2-[4-(methylsulfanyl)phenyl]acetamide

• ChemBase编号: 865559
• 分子式: C13H17NO4S2
• 平均质量: 315.40838
• 单一同位素质量: 315.05990003
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)NC(=O)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C13H17NO4S2/c1-19-10-4-2-9(3-5-10)6-13(16)14-11-7-20(17,18)8-12(11)15/h2-5,11-12,15H,6-8H2,1H3,(H,14,16)/t11-,12-/m1/s1
• InChIKey: XDASYNNYYUKFMC-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-2-[4-(methylsulfanyl)phenyl]acetamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-2-[4-(methylsulfanyl)phenyl]acetamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-2-[4-(methylthio)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.002436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25426638
• LogD (pH = 7.4): -0.25426736
• Log P: -0.25426638
• 摩尔折射率: 78.0779 cm^3
• 极化性: 31.585443 Å^3
• 极化表面积: 83.47 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: 2
• Log P: -0.68
• LOG S: -0.92
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4