(3aR,6aS)-hexahydro-1H-5λ6-thieno[3,4-d]imidazolidine-2,5,5-trione

• ChemBase编号: 309930
• 分子式: C5H8N2O3S
• 平均质量: 176.19362
• 单一同位素质量: 176.02556313
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](NC(=O)N2)C1
• Canonical SMILES: O=C1N[C@@H]2[C@H](N1)CS(=O)(=O)C2
• InChI: InChI=1S/C5H8N2O3S/c8-5-6-3-1-11(9,10)2-4(3)7-5/h3-4H,1-2H2,(H2,6,7,8)/t3-,4+
• InChIKey: ZDWQNWWGFIYOOO-ZXZARUISSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-hexahydro-1H-5λ^6-thieno[3,4-d]imidazolidine-2,5,5-trione
• IUPAC传统名: (3aR,6aS)-hexahydro-5λ^6-thieno[3,4-d]imidazolidine-2,5,5-trione
• 别名: cis-tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide

登记号

• MDL号: MFCD18431644

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3081157
• LogD (pH = 7.4): -2.308118
• Log P: -2.3081157
• 摩尔折射率: 35.9092 cm^3
• 极化性: 15.210418 Å^3
• 极化表面积: 75.27 Å^2