5,5-dimethyl-2-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yloxy]-1,3,2-dioxaphosphorinane-2-thione | 7225-87-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机硫代磷酸及其衍生物
• 英文名称: 5,5-dimethyl-2-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yloxy]-1,3,2-dioxaphosphorinane-2-thione
• 英文别名: 5,5-Dimethyl-2-(6-methyl-2-(methylsulfanyl)pyrimidin-4-yloxy)-1,3,2-dioxaphosphorinane-2-thione；4-[(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-6-methyl-2-methylsulfanylpyrimidine
• CAS: 7225-87-8
• 化学式: C₁₁H₁₇N₂O₃PS₂
• 分子量: 320.373
• InChiKey: ORTBUBOIEMOFMD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  111
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  6-甲基-4-羟基-2-甲硫基嘧啶 、 2-chloro-5,5-dimethyl-1,3,2-dioxaphosphorinane-2-thione 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 5,5-dimethyl-2-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yloxy]-1,3,2-dioxaphosphorinane-2-thione
  参考文献：
  名称：

  5,5-Dimethyl-2-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yloxy]-1,3,2-dioxaphosphorinane-2-thione

  摘要：

  The title compound, C11H17N2O3PS2, is a cyclic thiophosphoryl pyrimidine derivative exhibiting insecticidal properties. The crystal structure determination gives evidence for the presence of the thione isomer of the compound. The pyrimidine nucleus is planar and its substituents have small deviations from the least-squares plane. The dioxaphosphorinane ring adopts a chair conformation. The lack of classical hydrogen bonds and the weak intermolecular interactions lead to a 'loose' packing characterized by channels in the structure.

  DOI：

  10.1107/s0108270102005218

文献信息

• Musat, O.; Penesan, I.; Horn, M., Phosphorus, Sulfur and Silicon and the Related Elements, 1990, vol. 51/52, p. 858
  作者：Musat, O.、Penesan, I.、Horn, M.、Musat, S.、Culea, M.、Hantz, A.

  DOI：——

  日期：——
• 5,5-Dimethyl-2-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yloxy]-1,3,2-dioxaphosphorinane-2-thione
  作者：Mihaela Pop、Gheorghe Borodi、Kees Goubitz、René Peschar、Jan Fraanje、Ioan Fenesan、Henk Schenk

  DOI：10.1107/s0108270102005218

  日期：2002.5.15

  The title compound, C11H17N2O3PS2, is a cyclic thiophosphoryl pyrimidine derivative exhibiting insecticidal properties. The crystal structure determination gives evidence for the presence of the thione isomer of the compound. The pyrimidine nucleus is planar and its substituents have small deviations from the least-squares plane. The dioxaphosphorinane ring adopts a chair conformation. The lack of classical hydrogen bonds and the weak intermolecular interactions lead to a 'loose' packing characterized by channels in the structure.