diethyl ({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}sulfanyl)(sulfanylidene)phosphonite

• ChemBase编号: 84319
• 分子式: C15H18Cl2NO3PS2
• 平均质量: 426.318081
• 单一同位素质量: 424.98427743
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)CSP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(SCc1c(C)onc1c1c(Cl)cccc1Cl)OCC
• InChI: InChI=1S/C15H18Cl2NO3PS2/c1-4-19-22(23,20-5-2)24-9-11-10(3)21-18-15(11)14-12(16)7-6-8-13(14)17/h6-8H,4-5,9H2,1-3H3
• InChIKey: PDPPFJRIYRWOCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl ({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}sulfanyl)(sulfanylidene)phosphonite
• IUPAC传统名: diethyl {[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}sulfanyl(sulfanylidene)phosphonite
• 别名: S-{[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]methyl} O,O-diethyl phosphodithioate

登记号

• MDL号: MFCD00125077
• PubChem SID: 162071435
• PubChem CID: 617522

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.7419515
• LogD (pH = 7.4): 5.741953
• Log P: 5.741953
• 摩尔折射率: 107.6639 cm^3
• 极化性: 43.191444 Å^3
• 极化表面积: 44.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false