2-(5-Oxo-hexyl)-[1,3]dithiane-2-carboxylic acid ethyl ester | 611185-39-8

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 2-(5-Oxo-hexyl)-[1,3]dithiane-2-carboxylic acid ethyl ester
• 英文别名: ethyl 2-(5-oxohexyl)-1,3-dithiane-2-carboxylate
• CAS: 611185-39-8
• 化学式: C₁₃H₂₂O₃S₂
• 分子量: 290.448
• InChiKey: DKPTYZRPJYJLKM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.27
• 重原子数：
  18.0
• 可旋转键数：
  7.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  43.37
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  2-(5-Oxo-hexyl)-[1,3]dithiane-2-carboxylic acid ethyl ester 在 三氟化溴 作用下， 以 一氟三氯甲烷 为溶剂， 生成 ethyl 2,2-difluoro-7-oxooctanoate
  参考文献：
  名称：

  A Novel Method for the Preparation of α,α‘-Difluoroesters and Acids Using BrF₃

  摘要：

  Alkyl-, haloalkyl-, and ketoalkyl-2-ethoxycarbonyl-1,3-dithianes were easily made from the appropriate primary or secondary alkyl bromides, 1,3-dithiane, and ethyl chloroformate. They were reacted with BrF3 to form the corresponding alpha,alpha-difluoro esters in 65-75% yield. Reaction conditions are very mild (1-2 min, 0 degreesC). The two sulfur atoms of the dithiane are essential for the reaction.

  DOI：

  10.1021/jo034829i
• 作为产物：
  描述：

  2-(4-chlorobutyl)-2-methyl[1,3]dioxolane 在 盐酸 、 正丁基锂 作用下， 生成 2-(5-Oxo-hexyl)-[1,3]dithiane-2-carboxylic acid ethyl ester
  参考文献：
  名称：

  A Novel Method for the Preparation of α,α‘-Difluoroesters and Acids Using BrF₃

  摘要：

  Alkyl-, haloalkyl-, and ketoalkyl-2-ethoxycarbonyl-1,3-dithianes were easily made from the appropriate primary or secondary alkyl bromides, 1,3-dithiane, and ethyl chloroformate. They were reacted with BrF3 to form the corresponding alpha,alpha-difluoro esters in 65-75% yield. Reaction conditions are very mild (1-2 min, 0 degreesC). The two sulfur atoms of the dithiane are essential for the reaction.

  DOI：

  10.1021/jo034829i