1-(diphenylphosphoroso)-N-methylmethanethioamide

• ChemBase编号: 80803
• 分子式: C14H14NOPS
• 平均质量: 275.305821
• 单一同位素质量: 275.0533717
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)NC
• Canonical SMILES: CNC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H14NOPS/c1-15-14(18)17(16,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,15,18)
• InChIKey: WSPSAWPEAZMERX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylphosphoroso)-N-methylmethanethioamide
• IUPAC传统名: 1-(diphenylphosphoroso)-N-methylmethanethioamide
• 别名: N-methyloxo(diphenyl)phosphoranecarbothioamide

登记号

• MDL号: MFCD00045690
• PubChem SID: 162067923
• PubChem CID: 2776614

理论计算性质

• Acid pKa: 10.869654
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.534587
• LogD (pH = 7.4): 3.534452
• Log P: 3.5346
• 摩尔折射率: 79.5217 cm^3
• 极化性: 31.62551 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true