4-<(dimethylcarbamoyl)thio>benzoic acid | 13511-91-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-<(dimethylcarbamoyl)thio>benzoic acid
• 英文别名: 4--benzoesaeure；4-[(Dimethylcarbamoyl)sulfanyl]benzoic acid；4-(dimethylcarbamoylsulfanyl)benzoic acid
• CAS: 13511-91-6
• 化学式: C₁₀H₁₁NO₃S
• 分子量: 225.268
• InChiKey: NNHDQYSEKPLLNK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  82.9
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-<(dimethylcarbamoyl)thio>benzoic acid 在 (COCl₂)2 、 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 生成 Dimethyl-thiocarbamic acid S-(4-chlorocarbonyl-phenyl) ester
  参考文献：
  名称：

  Synthesis of a Series of Focally-Substituted Organothiol Dendrons

  摘要：

  The synthesis of new organothiol-functionalized dendrons of generation 1-4 is described. Several modifications to the original method for preparation of dendrons are detailed that were found to improve the yield and aid in scale-up. A particularly advantageous method for preparation of an aromatic thiol is reported and is employed in this reaction sequence. Several uses of these dendrons are anticipated and briefly described.

  DOI：

  10.1021/jo961527q
• 作为产物：
  描述：

  methyl 4-((dimethylcarbamothioyl)oxy)benzoate 在 盐酸 作用下， 以 环丁砜 为溶剂， 生成 4-<(dimethylcarbamoyl)thio>benzoic acid
  参考文献：
  名称：

  The Conversion of Phenols to Thiophenols via Dialkylthiocarbamates¹

  摘要：

  DOI：

  10.1021/jo01350a023

文献信息

• Synthesis of a Series of Focally-Substituted Organothiol Dendrons
  作者：Kang-Yi Chen、Christopher B. Gorman

  DOI：10.1021/jo961527q

  日期：1996.1.1

  The synthesis of new organothiol-functionalized dendrons of generation 1-4 is described. Several modifications to the original method for preparation of dendrons are detailed that were found to improve the yield and aid in scale-up. A particularly advantageous method for preparation of an aromatic thiol is reported and is employed in this reaction sequence. Several uses of these dendrons are anticipated and briefly described.
• The Conversion of Phenols to Thiophenols via Dialkylthiocarbamates¹
  作者：Melvin S. Newman、Harold A. Karnes

  DOI：10.1021/jo01350a023

  日期：1966.12