N-(2-oxothiolan-3-yl)-2-({[(2-oxothiolan-3-yl)carbamoyl]methyl}sulfanyl)acetamide

• ChemBase编号: 168153
• 分子式: C12H16N2O4S3
• 平均质量: 348.46144
• 单一同位素质量: 348.02722
• SMILES: S1CCC(C1=O)NC(=O)CSCC(=O)NC1CCSC1=O
• Canonical SMILES: O=C(NC1CCSC1=O)CSCC(=O)NC1CCSC1=O
• InChI: InChI=1S/C12H16N2O4S3/c15-9(13-7-1-3-20-11(7)17)5-19-6-10(16)14-8-2-4-21-12(8)18/h7-8H,1-6H2,(H,13,15)(H,14,16)
• InChIKey: ZDLGRWLIZGRLAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxothiolan-3-yl)-2-({[(2-oxothiolan-3-yl)carbamoyl]methyl}sulfanyl)acetamide
• IUPAC传统名: N-(2-oxothiolan-3-yl)-2-({[(2-oxothiolan-3-yl)carbamoyl]methyl}sulfanyl)acetamide
• 别名: Bis-N-(2-Oxo-3-tetrahydrothienyl)thiodiglycolylamide; Erdosteine EP 21506; Erdosteine Bis-N-(2-Oxo-3-tetrahydrothienyl) Impurity (Erdosteine EP21506)

登记号

• PubChem SID: 162262285
• PubChem CID: 71316399

理论计算性质

• Acid pKa: 11.856128
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.85941494
• LogD (pH = 7.4): -0.8594282
• Log P: -0.85941476
• 摩尔折射率: 84.4745 cm^3
• 极化性: 33.342033 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E596075

An impurity of the mucolytic Erdosteine (E596050).