dimethyl ({2-[1-(methylcarbamoyl)ethanesulfinyl]ethyl}sulfanyl)phosphonate

• ChemBase编号: 179556
• 分子式: C8H18NO5PS2
• 平均质量: 303.335981
• 单一同位素质量: 303.03640131
• SMILES: C(C(=O)NC)(S(=O)CCSP(=O)(OC)OC)C
• Canonical SMILES: CNC(=O)C(S(=O)CCSP(=O)(OC)OC)C
• InChI: InChI=1S/C8H18NO5PS2/c1-7(8(10)9-2)17(12)6-5-16-15(11,13-3)14-4/h7H,5-6H2,1-4H3,(H,9,10)
• InChIKey: DOAIKHBMDHDGSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl ({2-[1-(methylcarbamoyl)ethanesulfinyl]ethyl}sulfanyl)phosphonate
• IUPAC传统名: dimethyl {2-[1-(methylcarbamoyl)ethanesulfinyl]ethyl}sulfanylphosphonate
• 别名: Phosphorothioic Acid O,O-Dimethyl S-[2-[[1-Methyl-2-(methylamino)-2-oxoethyl]sulfinyl]ethyl] Ester; Vamidothion Sulfoxide

登记号

• CAS号: 20300-00-9
• PubChem SID: 164235466
• PubChem CID: 16212160

理论计算性质

• Acid pKa: 9.309144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.127199
• LogD (pH = 7.4): -1.1324487
• Log P: -1.1271317
• 摩尔折射率: 70.7611 cm^3
• 极化性: 28.263664 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - V756500

Vamidothion sulfoxide is a metabolite of Vamidothion, a phosphorothioic insecticide for apples and potatoes.

参考文献

• El-Oshar, M.A., et al.: J. Agric. Food Chem., 35, 138 (1987)