ethyl {[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]sulfanyl}(propylsulfanyl)phosphinate

• ChemBase编号: 84452
• 分子式: C10H17N2O4PS2
• 平均质量: 324.356741
• 单一同位素质量: 324.03673566
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CSP(=O)(SCCC)OCC
• Canonical SMILES: CCCSP(=O)(SCc1cc(=O)[nH]c(=O)[nH]1)OCC
• InChI: InChI=1S/C10H17N2O4PS2/c1-3-5-18-17(15,16-4-2)19-7-8-6-9(13)12-10(14)11-8/h6H,3-5,7H2,1-2H3,(H2,11,12,13,14)
• InChIKey: FSLAQOJRIPBXOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl {[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]sulfanyl}(propylsulfanyl)phosphinate
• IUPAC传统名: ethyl [(2,6-dioxo-1,3-dihydropyrimidin-4-yl)methyl]sulfanyl(propylsulfanyl)phosphinate
• 别名: S-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl] O-ethyl S-propyl phosphodithioate

登记号

• MDL号: MFCD00662317
• PubChem SID: 162071568
• PubChem CID: 2782103

理论计算性质

• Acid pKa: 9.690334
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9295245
• LogD (pH = 7.4): 0.9273576
• Log P: 0.92955214
• 摩尔折射率: 80.299 cm^3
• 极化性: 30.935287 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true