2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(thiolan-3-yl)acetamide

• ChemBase编号: 245396
• 分子式: C8H15N3O2S
• 平均质量: 217.2886
• 单一同位素质量: 217.08849774
• SMILES: C(=O)(C/C(=N/O)/N)N(C1CCSC1)C
• Canonical SMILES: O/N=C(/CC(=O)N(C1CSCC1)C)\N
• InChI: InChI=1S/C8H15N3O2S/c1-11(6-2-3-14-5-6)8(12)4-7(9)10-13/h6,13H,2-5H2,1H3,(H2,9,10)
• InChIKey: MWSSGHGBDKEXHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(thiolan-3-yl)acetamide
• IUPAC传统名: 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(thiolan-3-yl)acetamide
• 别名: 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(thiolan-3-yl)acetamide

登记号

• MDL号: MFCD11634316
• PubChem SID: 164301306
• PubChem CID: 43297016

理论计算性质

• Acid pKa: 10.415587
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.81567216
• LogD (pH = 7.4): -0.7949486
• Log P: -0.79421085
• 摩尔折射率: 56.1111 cm^3
• 极化性: 21.62144 Å^3
• 极化表面积: 78.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.014

产品相关信息

• 纯度: 95%