ethyl 4-(methylsulfanyl)phenyl methyl(sulfanylidene)phosphonite

• ChemBase编号: 126042
• 分子式: C10H15O2PS2
• 平均质量: 262.328661
• 单一同位素质量: 262.02510835
• SMILES: S=P(Oc1ccc(SC)cc1)(OCC)C
• Canonical SMILES: CCOP(=S)(Oc1ccc(cc1)SC)C
• InChI: InChI=1S/C10H15O2PS2/c1-4-11-13(2,14)12-9-5-7-10(15-3)8-6-9/h5-8H,4H2,1-3H3
• InChIKey: LUCDVNXIIQYRLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(methylsulfanyl)phenyl methyl(sulfanylidene)phosphonite
• IUPAC传统名: ethyl 4-(methylsulfanyl)phenyl methyl(sulfanylidene)phosphonite
• 别名: ENT 25,612; Phosphonothioic acid, methyl-, O-ethyl O-(4-(methylthio)phenyl) ester; BAY 29952

登记号

• CAS号: 2703-13-1
• PubChem SID: 162220383
• PubChem CID: 17612
• Chemspider ID: 16651
• 维基百科标题: BAY_29952

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.362313
• LogD (pH = 7.4): 3.362313
• Log P: 3.362313
• 摩尔折射率: 71.4186 cm^3
• 极化性: 28.7683 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true