3-Isopropyl-2-methylsulfanyl-thiazol-3-ium; iodide | 53866-56-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-Isopropyl-2-methylsulfanyl-thiazol-3-ium; iodide
• CAS: 53866-56-1
• 化学式: C₇H₁₂NS₂*I
• 分子量: 301.215
• InChiKey: OZQXJUBLPNMUDH-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.66
• 重原子数：
  11.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  3.88
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  3-Isopropyl-2-methylsulfanyl-thiazol-3-ium; iodide 在 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 5.0h， 以87%的产率得到3-Propan-2-yl-1,3-thiazol-2-one
  参考文献：
  名称：

  Conformational behavior, redox and spectroscopic properties of gold dithiolene complexes: [Au(iPr-thiazYdt)2]−1 (Y = O, S, Se)

  摘要：

  Three monanionic gold dithiolene complexes with different exocyclic chalcogen atoms (O, S, Se) on the N-isopropyl-1,3-thiazoline-2-chalcogenone-4,5-dithiolate ligand, have been synthetized with the aim of modulating their properties. Due to the presence of the isopropyl (iPr) group in the plane of the thiazoline-2-chalcogenone ring, different syn and anti rotamers can exist, in solution and in the solid state. Characterization of these complexes by spectroscopic and electrochemical methods was carried out in order to investigate the influence of the size, electronegativity and polarizability of the exocyclic chalcogen atom. The molecular structure of the three anionic complexes [Au(iPr-thiazYdt)(2)](-1), with Y = O, S, Se, were established by single crystal X-ray diffraction studies. Theoretical calculations carried out at the DFT levels were realized on the three possible rotamers, syn/syn, syn/anti and anti/anti of the trans-[Au(iPrthiazYdt)(2)](-1) complexes. (C) 2017 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2017.09.050
• 作为产物：
  描述：

  1-Isopropyl-thiazolin-thion(2) 、 碘甲烷 以 丙酮 为溶剂， 反应 2.0h， 以100%的产率得到3-Isopropyl-2-methylsulfanyl-thiazol-3-ium; iodide
  参考文献：
  名称：

  Conformational behavior, redox and spectroscopic properties of gold dithiolene complexes: [Au(iPr-thiazYdt)2]−1 (Y = O, S, Se)

  摘要：

  Three monanionic gold dithiolene complexes with different exocyclic chalcogen atoms (O, S, Se) on the N-isopropyl-1,3-thiazoline-2-chalcogenone-4,5-dithiolate ligand, have been synthetized with the aim of modulating their properties. Due to the presence of the isopropyl (iPr) group in the plane of the thiazoline-2-chalcogenone ring, different syn and anti rotamers can exist, in solution and in the solid state. Characterization of these complexes by spectroscopic and electrochemical methods was carried out in order to investigate the influence of the size, electronegativity and polarizability of the exocyclic chalcogen atom. The molecular structure of the three anionic complexes [Au(iPr-thiazYdt)(2)](-1), with Y = O, S, Se, were established by single crystal X-ray diffraction studies. Theoretical calculations carried out at the DFT levels were realized on the three possible rotamers, syn/syn, syn/anti and anti/anti of the trans-[Au(iPrthiazYdt)(2)](-1) complexes. (C) 2017 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2017.09.050