5-oxo-[1,3]dithiolo[4,5-d][1,3,2]dithiazol-1-ium chloride | 1234837-19-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-oxo-[1,3]dithiolo[4,5-d][1,3,2]dithiazol-1-ium chloride
• 英文别名: 5-oxo[1,3]dithiolo[4,5-d][1,3,2]dithiazol-1-ium chloride
• CAS: 1234837-19-4
• 化学式: C₃NOS₄*Cl
• 分子量: 229.756
• InChiKey: OTWMICMLZWSZBR-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.87
• 重原子数：
  10.0
• 可旋转键数：
  0.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  29.96
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  5-oxo-[1,3]dithiolo[4,5-d][1,3,2]dithiazol-1-ium chloride 在 六氟锑酸亚硝 作用下， 以 氯仿 为溶剂， 反应 1.5h， 以51%的产率得到5-oxo-[1,3]dithiolo[4,5-d][1,3,2]dithiazol-1-ium hexafluoroantimonate
  参考文献：
  名称：

  Identification of the [1,3]dithiolo[4,5-d]dithiazolyl radical

  摘要：

  The synthesis of 5-oxo[1,3]dithiolo[4,5-d][1,3,2]dithiazol-1-ium chloride la from easily available zink chelate, TEA[Zn(DMIT)(2)], has been developed; salt 1a has been converted to the first representative of [1,3]dithiolo[4,5-d]dithiazolyl radical, which was identified by EPR and CV data.

  DOI：

  10.1016/j.mencom.2010.03.005
• 作为产物：
  描述：

  S,S'-(2-oxo-1,3-dithiole-4,5-diyl) diethanethioate 在 磺酰氯 、 叠氮基三甲基硅烷 作用下， 以 乙腈 为溶剂， 以85%的产率得到5-oxo-[1,3]dithiolo[4,5-d][1,3,2]dithiazol-1-ium chloride
  参考文献：
  名称：

  Identification of the [1,3]dithiolo[4,5-d]dithiazolyl radical

  摘要：

  The synthesis of 5-oxo[1,3]dithiolo[4,5-d][1,3,2]dithiazol-1-ium chloride la from easily available zink chelate, TEA[Zn(DMIT)(2)], has been developed; salt 1a has been converted to the first representative of [1,3]dithiolo[4,5-d]dithiazolyl radical, which was identified by EPR and CV data.

  DOI：

  10.1016/j.mencom.2010.03.005

文献信息

• Identification of [1,3]dithiolo[4,5- d ]dithiazolyl radicals by in situ EPR spectroscopy and cyclic voltammetry
  作者：Vadim V. Popov、Stanislav A. Amelichev、Ivan S. Bushmarinov、Lidia S. Konstantinova、Konstantin A. Lyssenko、Ludmila V. Mikhalchenko、Valentin V. Novikov、Vadim P. Gultyai、Oleg A. Rakitin

  DOI：10.1016/j.tet.2013.07.079

  日期：2013.10

  condensation with Me3SiN3 produced 1,2,3-dithiazolium chlorides. The structure of 5-(dicyanomethylene)[1,3]dithiolo[4,5-d][1,3,2]dithiazol-1-ium tetrafluoroborate was confirmed by powder X-ray diffraction, and its chemical bonding pattern as well as charge transfer were studied within the QTAIM framework applied to the results of plane wave DFT periodic calculations. Reduction with triphenylantimony and

  的合成[1,3] dithiolo [4,5- d ]从容易获得的锌螯合dithiazolium盐已经研制成功。2-氧代和2-（二氰基亚甲基）（2-氧代-1,3-二硫-4,5-二基）的氯化与SO diethanethioates 2氯2随后缩合与我3的SiN 3制备1,2,3- dithiazolium氯化物。5-（二氰基亚甲基）[1,3] dithiolo [4,5-结构d ] [1,3,2] dithiazol -1-鎓四氟硼酸盐是由粉末X射线衍射，其化学结合图案以及确认在QTAIM框架内研究了电荷转移，并将其应用于平面波DFT周期性计算的结果。用三苯基锑还原和电化学还原[1,3]二硫代[4,5-]d ]通过循环伏安法，计时安培，和微电解在上在乙腈中的铂电极受控电势dithiazolium盐揭示的形成[1,3] dithiolo [4,5- d ] dithiazolyl基，它们的特点是EPR谱。
• [(4-Sulfanylidene-4H-1λ4,3,2-dithiazol-5-yl)sulfanyl]formic acid derivatives: synthesis from 5-oxo[1,3]dithiolo[4,5-d][1,3,2]dithiazol-1-ium chloride and structural characterization
  作者：Vadim V. Popov、Stanislav A. Amelichev、Lidia S. Konstantinova、Ivan V. Glukhov、Konstantin A. Lyssenko、Oleg A. Rakitin

  DOI：10.1016/j.mencom.2010.09.014

  日期：2010.9

  5-oxo[1,3]dithiolo[4,5-d][1,3,2]dithiazol-1-ium chloride was converted into [(4-Sulfanylidene-4H-1 lambda(4),3,2-dithiazol-5-yl)sulfanyl]formic acid esters and amides upon treatment with alcohols and amines, respectively; the structure of propyl [(4-Sulfanylidene-4H-1 lambda(4),3,2-dithiazol-5-yl)sulfanyl]formic was confirmed by X-ray diffraction