1-(diphenylphosphoroso)-N-ethylmethanethioamide

• ChemBase编号: 80805
• 分子式: C15H16NOPS
• 平均质量: 289.332401
• 单一同位素质量: 289.06902177
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)NCC
• Canonical SMILES: CCNC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H16NOPS/c1-2-16-15(19)18(17,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,16,19)
• InChIKey: VOEOOWADPSKMAD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00118044
• PubChem SID: 162067925
• PubChem CID: 2776617

理论计算性质

• Acid pKa: 10.772143
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.8770843
• LogD (pH = 7.4): 3.8769155
• Log P: 3.8771
• 摩尔折射率: 84.2703 cm^3
• 极化性: 33.471554 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: true