dimethyl {[2-(ethanesulfinyl)ethyl]sulfanyl}phosphonate

• ChemBase编号: 165395
• 分子式: C6H15O4PS2
• 平均质量: 246.284661
• 单一同位素质量: 246.01493759
• SMILES: P(=O)(SCCS(=O)CC)(OC)OC
• Canonical SMILES: CCS(=O)CCSP(=O)(OC)OC
• InChI: InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3
• InChIKey: PMCVMORKVPSKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl {[2-(ethanesulfinyl)ethyl]sulfanyl}phosphonate
• IUPAC传统名: oxydemeton methyl
• 别名: S-[2-(Ethylsulfinyl)ethyl]phosphorothioic Acid O,O-Dimethyl Ester; Metaisosystox Sulfoxide; Metasystox R; Methyl Oxydemeton S; NSC 370785; O,O-Dimethyl S-[2-(Ethylsulfinyl)ethyl] Monothiophosphate; Oxydemeton M; Oxydemeton-methyl; R 2170; Demeton-S-methyl Sulfoxide

登记号

• CAS号: 301-12-2
• PubChem SID: 162259528
• PubChem CID: 4618

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.5381832
• LogD (pH = 7.4): -0.5381832
• Log P: -0.5381832
• 摩尔折射率: 58.2679 cm^3
• 极化性: 23.309189 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D231380

A metabolite of Demeton-S-methyl (D231370). An organophosphorus pesticide biomarker.

参考文献

• Edson, E.F., et al.: Pharm. J., 185, 365 (1960)
• Pozo, O., et al.: Anal. Bioanal. Chem., 389, 1765 (1960)
• Mezcua, M., et al.: Anal. Chem., 81, 913 (1960)