1,trans-2,cis-5-trimethylthiolanium iodide | 57774-88-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 硫杂环戊烷
• 英文名称: 1,trans-2,cis-5-trimethylthiolanium iodide
• 英文别名: (+/-)1,2r,5t-trimethyl-tetrahydro-thiophenium; iodide；(+/-)1,2r,5t-Trimethyl-tetrahydro-thiophenium; Jodid
• CAS: 57774-88-6；57774-89-7
• 化学式: C₇H₁₅S*I
• 分子量: 258.167
• InChiKey: IDXRKDCZUKUZEB-ZJLYAJKPSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -1.19
• 重原子数：
  9.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  1,5-已二烯 在 盐酸 、 sodium sulfide 、 乙醇 作用下， 生成 1,trans-2,cis-5-trimethylthiolanium iodide
  参考文献：
  名称：

  The Preparation and Physical Properties of Sulfur Compounds Related to Petroleum. II. Cyclic Sulfides¹

  摘要：

  DOI：

  10.1021/ja01152a022

文献信息

• 13C chemical shifts and conformational analysis ofS-methylthiolanium cations
  作者：G. Barbarella、P. Dembech

  DOI：10.1002/mrc.1270150115

  日期：1981.1

  AbstractThe 13C NMR spectra of all cations obtained by methylation at sulphur of the mono‐and dimethylthiolanes are reported. The methyl substituent on sulphur affects the shieldings of the adjacent carbons in a manner which allows easy identification of the cis and trans isomers. For most compounds the 13C pattern is consistent with a half‐chair ring conformation with maximum staggering at C‐3, C‐4. Only with methyl groups at the 1,2‐or 1,2,3‐positions is the half‐chair appreciably deformed. It is suggested that in these cases the preferred conformation is a quasi‐envelope with C‐3 at the top.