ethyl N-(4-amino-1,1-dioxo-1λ6-thiolan-3-yl)carbamate

• ChemBase编号: 310683
• 分子式: C7H14N2O4S
• 平均质量: 222.26206
• 单一同位素质量: 222.06742794
• SMILES: S1(=O)(=O)CC(C(C1)N)NC(=O)OCC
• Canonical SMILES: CCOC(=O)NC1CS(=O)(=O)CC1N
• InChI: InChI=1S/C7H14N2O4S/c1-2-13-7(10)9-6-4-14(11,12)3-5(6)8/h5-6H,2-4,8H2,1H3,(H,9,10)
• InChIKey: ZHLPCTGYIDZBNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-(4-amino-1,1-dioxo-1λ^6-thiolan-3-yl)carbamate
• IUPAC传统名: ethyl N-(4-amino-1,1-dioxo-1λ^6-thiolan-3-yl)carbamate
• 别名: ethyl (4-amino-1,1-dioxidotetrahydro-3-thienyl)carbamate

登记号

• CAS号: 300670-11-5
• MDL号: MFCD00570483

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9100816
• LogD (pH = 7.4): -2.2642272
• Log P: -1.8476061
• 摩尔折射率: 48.6268 cm^3
• 极化性: 20.649212 Å^3
• 极化表面积: 98.49 Å^2