4,13-Dithia-tricyclo[14.2.2.0^6,11]icosa-1(19),6(11),7,9,16(20),17-hexaene 4,4,13,13-tetraoxide | 134769-11-2

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: 4,13-Dithia-tricyclo[14.2.2.0^6,11]icosa-1(19),6(11),7,9,16(20),17-hexaene 4,4,13,13-tetraoxide
• 英文别名: 4λ6,13λ6-dithiatricyclo[14.2.2.06,11]icosa-1(19),6,8,10,16(20),17-hexaene 4,4,13,13-tetraoxide
• CAS: 134769-11-2
• 化学式: C₁₈H₂₀O₄S₂
• 分子量: 364.486
• InChiKey: ZAHFNUMFTCPOIZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  24
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  85
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4,13-Dithia-tricyclo[14.2.2.0^6,11]icosa-1(19),6(11),7,9,16(20),17-hexaene 4,4,13,13-tetraoxide 580.0~600.0 ℃ 、0.13 Pa 条件下， 以75%的产率得到<3.3>Orthoparacyclophane
  参考文献：
  名称：

  New orthopara- and orthometacyclophanes

  摘要：

  [3.3]Orthoparacyclophane (1), [4.4]orthoparacyclophane (2), and [3.3]orthometacyclophane (3) were synthesized via the corresponding dithiacyclophanes 4, 5, and 6, resp., by sulfone pyrolysis. The conformations of 1-3 are discussed on the basis of H-1-NMR and the X-ray analysis of dithia[4.4]orthometa = cyclphane 4 for which a perpendicular arrangement of the two aromatic rings was found.

  DOI：

  10.1016/s0040-4039(00)71251-2
• 作为产物：
  描述：

  1,4-Bis(2-mercaptoethyl)benzene 在 氢氧化钾 、 双氧水 作用下， 以 乙醇 、 溶剂黄146 、 苯 为溶剂， 生成 4,13-Dithia-tricyclo[14.2.2.0^6,11]icosa-1(19),6(11),7,9,16(20),17-hexaene 4,4,13,13-tetraoxide
  参考文献：
  名称：

  New orthopara- and orthometacyclophanes

  摘要：

  [3.3]Orthoparacyclophane (1), [4.4]orthoparacyclophane (2), and [3.3]orthometacyclophane (3) were synthesized via the corresponding dithiacyclophanes 4, 5, and 6, resp., by sulfone pyrolysis. The conformations of 1-3 are discussed on the basis of H-1-NMR and the X-ray analysis of dithia[4.4]orthometa = cyclphane 4 for which a perpendicular arrangement of the two aromatic rings was found.

  DOI：

  10.1016/s0040-4039(00)71251-2