2,6,6-Trimethyl-6,7-dihydro-5H-benzo[b]thiophen-4-one oxime | 474116-58-0

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 2,6,6-Trimethyl-6,7-dihydro-5H-benzo[b]thiophen-4-one oxime
• CAS: 474116-58-0
• 化学式: C₁₁H₁₅NOS
• 分子量: 209.312
• InChiKey: WQLNRBLVSFLLBZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.21
• 重原子数：
  14.0
• 可旋转键数：
  0.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  32.59
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2,6,6-Trimethyl-6,7-dihydro-5H-benzo[b]thiophen-4-one oxime 在 劳森试剂 、 PPA 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 反应 6.0h， 生成 2,7,7-Trimethyl-4-methylsulfanyl-7,8-dihydro-6H-thieno[3,2-c]azepine
  参考文献：
  名称：

  Synthesis of novel furo, thieno, and benzazetoazepines and evaluation of their cytotoxicity

  摘要：

  We report the regio- and stereoselective synthesis of a novel cis-C3N-C4X-C6N series (X=O, S, and C-2) from cyclic ketones. The cytotoxic activity of the now compounds was studied in five cell lines; the observed activities were in accordance with the concept of bioisosteric replacement. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00232-9
• 作为产物：
  描述：

  5,5-dimethyl-2-(2-oxopropyl)cyclohexane-1,3-dione 在 劳森试剂 、 sodium hydroxide 、 盐酸羟胺 作用下， 以 乙二醇二甲醚 、 乙醇 、 苯 为溶剂， 反应 1.5h， 生成 2,6,6-Trimethyl-6,7-dihydro-5H-benzo[b]thiophen-4-one oxime
  参考文献：
  名称：

  Synthesis of novel furo, thieno, and benzazetoazepines and evaluation of their cytotoxicity

  摘要：

  We report the regio- and stereoselective synthesis of a novel cis-C3N-C4X-C6N series (X=O, S, and C-2) from cyclic ketones. The cytotoxic activity of the now compounds was studied in five cell lines; the observed activities were in accordance with the concept of bioisosteric replacement. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00232-9