2-chloro-1-(2-pentyl-1,3-dithian-2-yl)ethanone | 1454770-14-9

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫代缩醛
• 英文名称: 2-chloro-1-(2-pentyl-1,3-dithian-2-yl)ethanone
• CAS: 1454770-14-9
• 化学式: C₁₁H₁₉ClOS₂
• 分子量: 266.856
• InChiKey: HHWSOKLOWRFFQK-UHFFFAOYSA-N

物化性质

• 沸点：
  372.3±42.0 °C(predicted)
• 密度：
  1.142±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  15
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  67.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-chloro-1-(2-pentyl-1,3-dithian-2-yl)ethanone 、 硫脲 以 异丙醇 为溶剂， 反应 13.0h， 以53%的产率得到4-(2-pentyl-1,3-dithian-2-yl)thiazol-2-amine
  参考文献：
  名称：

  A Highly Electron-Deficient Analogue of Aniline, Soluble Oligomers, and Their Redox Properties

  摘要：

  The synthesis and electrochemical oxidative coupling of a highly electron-deficient analogue of aniline results in the formation of soluble electron-deficient oligomers. Oligomers undergo related oxidation and reduction processes that are separated by a wide potential range. The mechanism behind this behavior is examined by cyclic voltammetry, optical absorption spectroscopy, H-1 NMR spectroscopy, and density functional theory calculations. Mesomeric isomerization of the oxidized oligomers leads to a very stable oxidized state that requires a large (2.8 V) overpotential to return to the neutral form.

  DOI：

  10.1021/jo401565f
• 作为产物：
  描述：

  2-戊基-1,3-二噻烷 、 氯乙酸甲酯 在 正己基锂 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 0.67h， 以52%的产率得到2-chloro-1-(2-pentyl-1,3-dithian-2-yl)ethanone
  参考文献：
  名称：

  A Highly Electron-Deficient Analogue of Aniline, Soluble Oligomers, and Their Redox Properties

  摘要：

  The synthesis and electrochemical oxidative coupling of a highly electron-deficient analogue of aniline results in the formation of soluble electron-deficient oligomers. Oligomers undergo related oxidation and reduction processes that are separated by a wide potential range. The mechanism behind this behavior is examined by cyclic voltammetry, optical absorption spectroscopy, H-1 NMR spectroscopy, and density functional theory calculations. Mesomeric isomerization of the oxidized oligomers leads to a very stable oxidized state that requires a large (2.8 V) overpotential to return to the neutral form.

  DOI：

  10.1021/jo401565f