6-tert-butyl-3,4,8,9-tetrahydro-1-methylphenaleno<1,9-bc>thiophene | 133322-65-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 6-tert-butyl-3,4,8,9-tetrahydro-1-methylphenaleno<1,9-bc>thiophene
• 英文别名: 6-tert-butyl-13-methyl-12-thiatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,11(14)-pentaene
• CAS: 133322-65-3
• 化学式: C₁₉H₂₂S
• 分子量: 282.45
• InChiKey: ZNKBTZXAUXVFHU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  20
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  28.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  17-Bromo-14-tert-butyl-16-methoxy-7-methyl-3,6,10-trithia-tricyclo[10.3.1.1^5,8]heptadeca-1(16),5(17),7,12,14-pentaene 3,3,10,10-tetraoxide 480.0 ℃ 、106.66 Pa 条件下， 以25%的产率得到6-tert-butyl-8,9-dihydro-1-methylphenaleno<1,9-bc>thiophene
  参考文献：
  名称：

  Synthesis and conformation of dithia[3]metacyclo[3]thiophenophanes and [2]metacyclo[2]thiophenophanes

  摘要：

  Dithia[3]metacyclo[3]- -(2,3)-, -(2,4)-, -(2,5)-, and -(3,4)thiophenophanes were prepared by dithiol bis-alkylations and were oxidized with m-chloroperbenzoic acid to the corresponding tetraoxides. Pyrolysis of the tetraoxides under a reduced pressure gave the corresponding [2]metacyclo[2]thiophenophanes together with many unexpected compounds. The conformations of the obtained products are also discussed.

  DOI：

  10.1021/jo00008a046