trans-2-Methyl-1,4-thiazane-S-oxide | 76176-83-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻嗪类
• 英文名称: trans-2-Methyl-1,4-thiazane-S-oxide
• 英文别名: 3-methyl-1,4-thiazane-1-oxide；(1R,3S)-3-methyl-1,4-thiazinane 1-oxide
• CAS: 76176-83-5；76176-84-6
• 化学式: C₅H₁₁NOS
• 分子量: 133.214
• InChiKey: MPRSVGXQKWSDMM-YLWLKBPMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  48.3
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  3-Methyl-thiomorpholine; compound with oxalic acid 在 sodium periodate 作用下， 以 水 为溶剂， 生成 trans-2-Methyl-1,4-thiazane-S-oxide 、 cis-2-Methyl-1,4-thiazane-S-oxide
  参考文献：
  名称：

  Conformational analysis of methylthiazanes: the problem of the methyl-carbon-nitrogen-methyl gauche interaction

  摘要：

  The position of conformational equilibria in 2- and 3-methyl-1,4-thiazanes and cis- and trans-2,3-dimethyl-1,4-thiazanes, their N-methyl derivatives, and several of the corresponding sulfoxides and sulfones have been measured. The DELTAG-degrees values for the methyl groups are generally in agreement with what one would expect on the basis of known conformational equilibria in methylthianes, methylpiperidines, and N-methylated homologs of the latter; however, the differences in DELTAG-degrees between the 2-methyl and N,2-dimethyl homologs are even larger than in the piperidine series. An explanation for these differences is based on MM3 force field calculations of molecular geometry. The sulfoxide and sulfone data throw light on SO/H and SO/Me syn-axial as well as SO/Me gauche interactions.

  DOI：

  10.1021/jo00067a023

文献信息

• Nachtergaele, Willy A.; Anteunis, Marc J. O., Bulletin des Societes Chimiques Belges, 1980, vol. 89, # 7, p. 525 - 536
  作者：Nachtergaele, Willy A.、Anteunis, Marc J. O.

  DOI：——

  日期：——