diethyl ({[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)(sulfanylidene)phosphonite

• ChemBase编号: 84339
• 分子式: C13H16ClN2O3PS2
• 平均质量: 378.834501
• 单一同位素质量: 378.00284869
• SMILES: n1c(onc1c1ccc(cc1)Cl)CSP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(OCC)SCc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H16ClN2O3PS2/c1-3-17-20(21,18-4-2)22-9-12-15-13(16-19-12)10-5-7-11(14)8-6-10/h5-8H,3-4,9H2,1-2H3
• InChIKey: UGUBAYAJDHWDSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl ({[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)(sulfanylidene)phosphonite
• IUPAC传统名: diethyl {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl(sulfanylidene)phosphonite
• 别名: S-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl} O,O-diethyl phosphodithioate

登记号

• MDL号: MFCD01764502
• PubChem SID: 162071455
• PubChem CID: 2781914

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.9493923
• LogD (pH = 7.4): 4.9493923
• Log P: 4.9493923
• 摩尔折射率: 106.8018 cm^3
• 极化性: 37.998676 Å^3
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true