(3S,4S)-3-hydroxy-4-(methylamino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 310490
• 分子式: C5H11NO3S
• 平均质量: 165.21074
• 单一同位素质量: 165.04596422
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)NC
• Canonical SMILES: CN[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C5H11NO3S/c1-6-4-2-10(8,9)3-5(4)7/h4-7H,2-3H2,1H3/t4-,5-/m1/s1
• InChIKey: AZDGOTPNJUNJNK-RFZPGFLSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-(methylamino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-hydroxy-4-(methylamino)-1λ^6-thiolane-1,1-dione
• 别名: rac-(3S,4S)-4-(methylamino)tetrahydrothiophene-3-ol 1,1-dioxide

登记号

• CAS号: 1212106-05-2
• MDL号: MFCD09055396

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.6313596
• LogD (pH = 7.4): -2.8977642
• Log P: -2.1030896
• 摩尔折射率: 35.9279 cm^3
• 极化性: 15.625849 Å^3
• 极化表面积: 66.4 Å^2