trans-2,4-dimethylthiolane | 5161-80-8

• 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: trans-2,4-dimethylthiolane
• 英文别名: (2S,4S)-2,4-dimethylthiolane
• CAS: 5161-80-8
• 化学式: C₆H₁₂S
• 分子量: 116.227
• InChiKey: YLAZTYUYPNOQJN-WDSKDSINSA-N

物化性质

• 熔点：
  -82.87°C (estimate)
• 沸点：
  167.34°C (estimate)
• 密度：
  0.918

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  7
• 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：
  25.3
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  2-甲基四氢噻吩 、 甲基碘化镁 在 N-氯代丁二酰亚胺 作用下， 生成 trans-2,3-dimethylthiolane 、 cis-2,3-dimethylthiolane 、 trans-2,4-dimethylthiolane 、 cis-2,4-dimethylthiolane
  参考文献：
  名称：

  13C chemical shifts and conformational analysis of methyl substituted thiacyclopentanes

  摘要：

  AbstractThe 13C NMR spectra of thiacyclopentane (thiolane) and its mono‐ and dimethyl derivatives at positions other than the heteroatom are reported. The 13C shieldings are found to be consistent with a description of these compounds in terms of equilibria between half‐chair conformers. An attempt has been made to establish the axial or equatorial preference of methyl groups adjacent to, or removed from, the sulphur atom in these systems. In agreement with previous observations on thiacyclohexanes (thianes), the conformational preference of a methyl group for the equatorial orientation is greater at the β than at the α position.

  DOI：

  10.1002/mrc.1270130414

文献信息

• 13C chemical shifts and conformational analysis of methyl substituted thiacyclopentanes
  作者：G. Barbarella、P. Dembech

  DOI：10.1002/mrc.1270130414

  日期：1980.4

  AbstractThe 13C NMR spectra of thiacyclopentane (thiolane) and its mono‐ and dimethyl derivatives at positions other than the heteroatom are reported. The 13C shieldings are found to be consistent with a description of these compounds in terms of equilibria between half‐chair conformers. An attempt has been made to establish the axial or equatorial preference of methyl groups adjacent to, or removed from, the sulphur atom in these systems. In agreement with previous observations on thiacyclohexanes (thianes), the conformational preference of a methyl group for the equatorial orientation is greater at the β than at the α position.