5-(4-Methoxyphenyl)-5-methylsulfanyl-3-(4-nitrophenyl)-1,4,2-oxathiazole | 137250-99-8

• 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: 5-(4-Methoxyphenyl)-5-methylsulfanyl-3-(4-nitrophenyl)-1,4,2-oxathiazole
• CAS: 137250-99-8
• 化学式: C₁₆H₁₄N₂O₄S₂
• 分子量: 362.43
• InChiKey: IARLMSOUUAIGLP-UHFFFAOYSA-N

物化性质

• 沸点：
  525.0±60.0 °C(Predicted)
• 密度：
  1.39±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  127
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  5-(4-Methoxyphenyl)-5-methylsulfanyl-3-(4-nitrophenyl)-1,4,2-oxathiazole 在 高氯酸 、 乙酸酐 作用下， 生成
  参考文献：
  名称：

  The first 1,4,2-Oxathiazolium salts: Remarkable similarities to their 1,3,4-isomers

  摘要：

  5-Methylmercapto-1,4,2-oxathiazoles, formed by 1,3-dipolar cyclo-addition between nitrile oxides and methyl dithiocarboxylates, are readily solvolysed with strong acid and an acyl anhydride to give in high yields the first examples of 1,4,2-oxathiazolium salts. Remarkable similarities between the C-13 NMR spectra of these and identically-substituted 1,3,4-oxathiazolium salts suggest that electronically the structures of the isomeric cations are very close.

  DOI：

  10.1016/s0040-4039(00)92162-2
• 作为产物：
  描述：

  4-甲氧基苯二硫代甲酸甲酯 、 (Z)-4-nitrobenzohydroximoyl chloride 在 三乙胺 作用下， 以 乙醚 为溶剂， 生成 5-(4-Methoxyphenyl)-5-methylsulfanyl-3-(4-nitrophenyl)-1,4,2-oxathiazole
  参考文献：
  名称：

  The first 1,4,2-Oxathiazolium salts: Remarkable similarities to their 1,3,4-isomers

  摘要：

  5-Methylmercapto-1,4,2-oxathiazoles, formed by 1,3-dipolar cyclo-addition between nitrile oxides and methyl dithiocarboxylates, are readily solvolysed with strong acid and an acyl anhydride to give in high yields the first examples of 1,4,2-oxathiazolium salts. Remarkable similarities between the C-13 NMR spectra of these and identically-substituted 1,3,4-oxathiazolium salts suggest that electronically the structures of the isomeric cations are very close.

  DOI：

  10.1016/s0040-4039(00)92162-2