3-Methyl-5,5-bis(methylsulfanyl)-1,4,2-oxathiazole | 137296-19-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑啉类
• 英文名称: 3-Methyl-5,5-bis(methylsulfanyl)-1,4,2-oxathiazole
• CAS: 137296-19-6
• 化学式: C₅H₉NOS₃
• 分子量: 195.331
• InChiKey: YEUBNGSEMDZGNE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  97.5
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-Methyl-5,5-bis(methylsulfanyl)-1,4,2-oxathiazole 在 高氯酸 、 乙酸酐 作用下， 生成 3-Methyl-5-methylsulfanyl-[1,4,2]oxathiazol-4-ylium; perchlorate
  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：

  硝基乙烷 、 三硫代碳酸二甲酯 生成 3-Methyl-5,5-bis(methylsulfanyl)-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