N-(3-chlorophenyl)-1-(diphenylphosphoroso)methanethioamide

• ChemBase编号: 80838
• 分子式: C19H15ClNOPS
• 平均质量: 371.820261
• 单一同位素质量: 371.03004942
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)NC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H15ClNOPS/c20-15-8-7-9-16(14-15)21-19(24)23(22,17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-14H,(H,21,24)
• InChIKey: LGBHQNSOHFQMQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chlorophenyl)-1-(diphenylphosphoroso)methanethioamide
• IUPAC传统名: N-(3-chlorophenyl)-1-(diphenylphosphoroso)methanethioamide
• 别名: N-(3-chlorophenyl)oxo(diphenyl)phosphoranecarbothioamide

登记号

• MDL号: MFCD00118298
• PubChem SID: 162067957
• PubChem CID: 2776645

理论计算性质

• Acid pKa: 5.273581
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.7993174
• LogD (pH = 7.4): 4.706377
• Log P: 6.2109
• 摩尔折射率: 105.8849 cm^3
• 极化性: 41.224663 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false