2-(2,2-dicyano-1-methylthiovinyl)-5-methylpyrrole | 497883-94-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 2-(2,2-dicyano-1-methylthiovinyl)-5-methylpyrrole
• 英文别名: Propanedinitrile, [(5-methyl-1H-pyrrol-2-yl)(methylthio)methylene]-；2-[(5-methyl-1H-pyrrol-2-yl)-methylsulfanylmethylidene]propanedinitrile
• CAS: 497883-94-0
• 化学式: C₁₀H₉N₃S
• 分子量: 203.268
• InChiKey: LKQNBJBWXZWSKB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  88.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  丙二腈 、 5-Methyl-1H-pyrrole-2-carbodithioic acid methyl ester 、 碘甲烷 在 氢氧化钾 作用下， 以 二甲基亚砜 为溶剂， 反应 3.5h， 以59%的产率得到2-(2,2-dicyano-1-methylthiovinyl)-5-methylpyrrole
  参考文献：
  名称：

  摘要：

  The effect, of aprotic inert media on the conformational structure of 2-(2,2-dicyanovinyl-1-methylthio)-5-methylpyrrole was studied by UV, NMR, and IR spectroscopy. Chloroform and less polar solvents stabilize only one of the four conformers. In more polar media, there is a dynamic equilibrium between all the possible conformers of the title compound. The state of the equilibrium depends both on the solvent and on the temperature.

  DOI：

  10.1023/a:1020498727231

文献信息

• ——
  作者：N. M. Murzina、A. I. Vokin、S. V. Fedorov、A. P. Demenev、L. N. Sobenina、A. I. Mikhaleva

  DOI：10.1023/a:1020498727231

  日期：——

  The effect, of aprotic inert media on the conformational structure of 2-(2,2-dicyanovinyl-1-methylthio)-5-methylpyrrole was studied by UV, NMR, and IR spectroscopy. Chloroform and less polar solvents stabilize only one of the four conformers. In more polar media, there is a dynamic equilibrium between all the possible conformers of the title compound. The state of the equilibrium depends both on the solvent and on the temperature.