diethyl {[(propan-2-yl)carbamoyl]sulfanyl}(sulfanylidene)phosphonite

• ChemBase编号: 86442
• 分子式: C8H18NO3PS2
• 平均质量: 271.337181
• 单一同位素质量: 271.04657207
• SMILES: P(=S)(SC(=O)NC(C)C)(OCC)OCC
• Canonical SMILES: CCOP(=S)(SC(=O)NC(C)C)OCC
• InChI: InChI=1S/C8H18NO3PS2/c1-5-11-13(14,12-6-2)15-8(10)9-7(3)4/h7H,5-6H2,1-4H3,(H,9,10)
• InChIKey: KEGLFEUBIJWRHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl {[(propan-2-yl)carbamoyl]sulfanyl}(sulfanylidene)phosphonite
• IUPAC传统名: diethyl (isopropylcarbamoyl)sulfanyl(sulfanylidene)phosphonite
• 别名: diethoxy{[(isopropylamino)carbonyl]thio}thioxophosphorane

登记号

• MDL号: MFCD00177286
• PubChem SID: 162073558
• PubChem CID: 2798918

理论计算性质

• Acid pKa: 15.15658
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.5890052
• LogD (pH = 7.4): 2.5890052
• Log P: 2.5890052
• 摩尔折射率: 69.4402 cm^3
• 极化性: 27.892815 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true