7-Mercapto-2,2,5-trimethyl-chroman-4-one | 159151-07-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 7-Mercapto-2,2,5-trimethyl-chroman-4-one
• 英文别名: 2,2,5-trimethyl-7-sulfanyl-3H-chromen-4-one
• CAS: 159151-07-2
• 化学式: C₁₂H₁₄O₂S
• 分子量: 222.308
• InChiKey: SIPDHAGGDLRHGT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  27.3
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  7-Mercapto-2,2,5-trimethyl-chroman-4-one 在 镍 作用下， 以 乙醇 为溶剂， 生成 2,2,5-trimethylchroman-4-one
  参考文献：
  名称：

  Modification of Hydroxybenzopyranoids: Facile Deoxygenation of 2,2-Dimethyl-7-hydroxy-4-chromanones and a New Approach to Their Novel Mercapto Analogs

  摘要：

  A facile deoxygenation of a systematic series of substituted 2,2-dimethyl-7-hydroxy-4-chromanones via their sulfonate, isourea, and thiocarbamate derivatives is reported. The synthesis of novel 2,2-dimethyl-7-mercapto-4-chromanones has been accomplished by the hydrolysis of the corresponding thiocarbamates. The scope and limitations of different deoxygenation procedures in the case of these hydroxybenzopyranoids are also presented.

  DOI：

  10.1021/jo00100a038
• 作为产物：
  描述：

  Dimethyl-thiocarbamic acid S-(2,2,5-trimethyl-4-oxo-chroman-7-yl) ester 在 氢氧化钾 作用下， 以 甲醇 为溶剂， 反应 1.0h， 以89%的产率得到7-Mercapto-2,2,5-trimethyl-chroman-4-one
  参考文献：
  名称：

  Modification of Hydroxybenzopyranoids: Facile Deoxygenation of 2,2-Dimethyl-7-hydroxy-4-chromanones and a New Approach to Their Novel Mercapto Analogs

  摘要：

  A facile deoxygenation of a systematic series of substituted 2,2-dimethyl-7-hydroxy-4-chromanones via their sulfonate, isourea, and thiocarbamate derivatives is reported. The synthesis of novel 2,2-dimethyl-7-mercapto-4-chromanones has been accomplished by the hydrolysis of the corresponding thiocarbamates. The scope and limitations of different deoxygenation procedures in the case of these hydroxybenzopyranoids are also presented.

  DOI：

  10.1021/jo00100a038

文献信息

• Seboek Peter, Timar Tibor, Eszenyi Tibor, J. Org. Chem, 59 (1994) N 21, S 6318- 6321
  作者：Seboek Peter, Timar Tibor, Eszenyi Tibor

  DOI：——

  日期：——