2,3,3-trimethyl-5-trifluoromethylthio-3H-indole | 88581-44-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 2,3,3-trimethyl-5-trifluoromethylthio-3H-indole
• 英文别名: 3H-Indole, 2,3,3-trimethyl-5-[(trifluoromethyl)thio]-；2,3,3-trimethyl-5-(trifluoromethylsulfanyl)indole
• CAS: 88581-44-6
• 化学式: C₁₂H₁₂F₃NS
• 分子量: 259.295
• InChiKey: MITYXTXLVCSRNT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  37.7
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2,3,3-trimethyl-5-trifluoromethylthio-3H-indole 以 乙酸酐 为溶剂， 反应 7.0h， 生成 3H-Indolium,2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3,3-trimethyl-5-[(trifluoromethyl)thio]-, iodide
  参考文献：
  名称：

  Indo- and benzindocyanine dyes with fluorine-containing substituents

  摘要：

  DOI：

  10.1007/bf00515353
• 作为产物：
  描述：

  methyl isopropyl ketone p-trifluoromethylthiophenylhydrazone 在 硫酸 作用下， 反应 0.75h， 生成 2,3,3-trimethyl-5-trifluoromethylthio-3H-indole
  参考文献：
  名称：

  Cyanine Borate Salts that Form Penetrated Ion Pairs in Benzene Solution: Synthesis, Properties, and Structure

  摘要：

  A series of cyanine borate salts were prepared and studied by laser spectroscopy, fluorescence spectroscopy, NMR spectral methods, and computer modeling. Analysis of the chemical, physical, and spectral properties of these salts shows that, in benzene solution, they form penetrated ion pairs. The center-to-center distance between the ions is less than the sum of the individual ionic radii. We call such structures penetrated ion pairs. Penetration affects the properties of the cyanine dyes in unique ways that are described.

  DOI：

  10.1021/jo00113a022

文献信息

• Cyanine Borate Salts that Form Penetrated Ion Pairs in Benzene Solution: Synthesis, Properties, and Structure
  作者：Sean Murphy、Xiquiang Yang、Gary B. Schuster

  DOI：10.1021/jo00113a022

  日期：1995.4

  A series of cyanine borate salts were prepared and studied by laser spectroscopy, fluorescence spectroscopy, NMR spectral methods, and computer modeling. Analysis of the chemical, physical, and spectral properties of these salts shows that, in benzene solution, they form penetrated ion pairs. The center-to-center distance between the ions is less than the sum of the individual ionic radii. We call such structures penetrated ion pairs. Penetration affects the properties of the cyanine dyes in unique ways that are described.
• Indo- and benzindocyanine dyes with fluorine-containing substituents
  作者：S. V. Pazenok、N. V. Kondratenko、V. I. Popov、V. I. Troitskaya、A. Ya. Il'chenko、M. A. Al'perovich、L. M. Yagupol'skii

  DOI：10.1007/bf00515353

  日期：1983.11