2-{[2-(4-Bromo-phenyl)-2-oxo-ethylsulfanyl]-phenylamino-methylene}-5,5-dimethyl-cyclohexane-1,3-dione | 894360-80-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-{[2-(4-Bromo-phenyl)-2-oxo-ethylsulfanyl]-phenylamino-methylene}-5,5-dimethyl-cyclohexane-1,3-dione
• CAS: 894360-80-6
• 化学式: C₂₃H₂₂BrNO₃S
• 分子量: 472.403
• InChiKey: BIXKYBKGNSOCNY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.65
• 重原子数：
  29.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  63.24
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  2-{[2-(4-Bromo-phenyl)-2-oxo-ethylsulfanyl]-phenylamino-methylene}-5,5-dimethyl-cyclohexane-1,3-dione 在 哌啶 作用下， 以 乙醇 为溶剂， 反应 1.0h， 以75%的产率得到3-Phenylamino-1-(p-brom-benzoyl)-6,6-dimethyl-4,5,6,7-tetrahydro-benzothiophen-4-on
  参考文献：
  名称：

  Synthesis of Some New Thiazole, Thiophene, and 2,3-Dihydro-1,3,4-thiadiazole and Pyrimidino[1,2-b]indazole Derivatives

  摘要：

  Hydrazonoyl halides 4a-g reacted with methyl carbodithioate 3 thioanilide 10 to give 1,3,4-thiadiazoles 5a-g and 13a-g, respectively. Thioanilide 10 reacted with omega-bromoacetophenones 14a-e to give the acyclic product 15a-e, which was converted to the thiophenes 16a-e and to the thiazoles 17a-e, respectively. Structures of the newly synthesized compounds were elucidated on the basis of elemental analysis, spectral data, and alternative synthesis route whenever possible.

  DOI：

  10.1080/104265090921083
• 作为产物：
  描述：

  5,5-二甲基-1,3-环己二酮 、 alkaline earth salt of/the/ methylsulfuric acid 在 氢氧化钾 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 5.0h， 生成 2-{[2-(4-Bromo-phenyl)-2-oxo-ethylsulfanyl]-phenylamino-methylene}-5,5-dimethyl-cyclohexane-1,3-dione
  参考文献：
  名称：

  Synthesis of Some New Thiazole, Thiophene, and 2,3-Dihydro-1,3,4-thiadiazole and Pyrimidino[1,2-b]indazole Derivatives

  摘要：

  Hydrazonoyl halides 4a-g reacted with methyl carbodithioate 3 thioanilide 10 to give 1,3,4-thiadiazoles 5a-g and 13a-g, respectively. Thioanilide 10 reacted with omega-bromoacetophenones 14a-e to give the acyclic product 15a-e, which was converted to the thiophenes 16a-e and to the thiazoles 17a-e, respectively. Structures of the newly synthesized compounds were elucidated on the basis of elemental analysis, spectral data, and alternative synthesis route whenever possible.

  DOI：

  10.1080/104265090921083