| 140868-33-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂环化合物
• CAS: 140868-33-3
• 化学式: C₄N₄S₂
• 分子量: 168.203
• InChiKey: LLNOROOPRVTZOE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.36
• 重原子数：
  10.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  72.3
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  potassium tricyanomethide 在 六氟偶砷酸(V)二硫杂硝鎓 作用下， 以 liquid sulphur dioxide 为溶剂， 反应 1.5h， 以72%的产率得到
  参考文献：
  名称：

  Cycloaddition reactions of [SNS][AsF6] with potassium tricyanomethanide

  摘要：

  The reactions of 1, 2 and 3 equivalents of [SNS] [AsF6] with K[C(CN)3] in liquid SO2 generated three cycloaddition products (NC)2C activated CNSNS 1, [(NC)C(activated CNSNS)2][AsF6] 2 and [C(activated CNSNS)3] [AsF6]2.SO2 3. These were characterised by IR spectroscopy, cyclic voltammetry and elemental analysis. Compounds 1 and 3 were further characterised by N-14 and C-13 NMR, UV/VIS spectroscopy, X-ray crystallography and (for 1) mass spectroscopy. Compound 1 crystallises as polymeric sheets of dithiadiazole units held together through CN ... S interactions and with a dihedral angle of 117.3-degree between planes. Compound 3 shows three equivalent activated CNSNS rings attached to a central carbon atom, the dication possessing C3h symmetry. Molecular orbital calculations were used to deduce a probable reaction mechanism.

  DOI：

  10.1039/dt9920000859