1-methyl-1,4-dithianium iodide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二噻烷
• 英文名称: 1-methyl-1,4-dithianium iodide
• 英文别名: 1-Methyl-[1,4]dithianium; Jodid；Diaethylendisulfid-mono-jodmethylat；1-Methyl-1,4-dithian-1-ium;iodide
• 化学式: C₅H₁₁S₂*I
• 分子量: 262.179
• InChiKey: DCAPKJUEAGWCPR-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -2.01
• 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：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-methyl-1,4-dithianium iodide 在 silver(I) chloride 作用下， 生成 S-methyl-1,4-dithianium chloride
  参考文献：
  名称：

  Mansfeld, Chemische Berichte, 1886, vol. 19, p. 2666,2667

  摘要：

  DOI：
• 作为产物：
  描述：

  1,4-二噻烷 、 碘甲烷 生成 1-methyl-1,4-dithianium iodide
  参考文献：
  名称：

  13 C CP-MAS NMR studies of S -alkyl-1,4-dithianium salts: conformational motion in the solid state

  摘要：

  S-(2-chloroethyl)-1,4-dithianium, a persistent solid degradation product of mustard and the major constituent of ''mustard heels", exhibits motional line-broadening in its C-13 CP-MAS NMR spectrum. Variable temperature examination of the compound and a series of related S-alkyl-1,4-dithianium and thianium salts demonstrates the generality of the motion in these cyclic sulfonium salts. The underlying motional process for the carbons in the six-member rings cannot be attributed to ring rotation, the classical interpretation for cyclohexane, but is consistent with conformational motion. Solid dithiane, and the low temperature phases of cyclohexane and thiane were also studied by variable temperature C-13 MAS NMR to contrast the behavior of these neutral rings with the cyclic sulfonium salts. Distinguishing characteristics of the conformational mechanism include smaller E-a' s (2.3-6.1 kcal/mol) and line-broadening (400-600 Hz), compared to the ring-rotation mechanism operative in solid dithiane (12.9 kcal/mol, 1300 Hz) and the low-temperature phase of cyclohexane (11.4 kcal/mol, 925 Hz). The values for the low-temperature phase of thiane (3.8 kcal/mol, 525 Hz) are more consistent with conformational motion rather than hindered-rotation. (C) 1999 Elsevier Science B.V. ALI rights reserved.

  DOI：

  10.1016/s0022-2860(98)00810-2

文献信息

• Nenitzescu; Scarlatescu, Chemische Berichte, 1934, vol. 67, p. 1144
  作者：Nenitzescu、Scarlatescu

  DOI：——

  日期：——
• The alkaline fission of 2-aroyloxyethyldimethylsulphonium iodides: the evaluation of Hammett's substituent constants for some ortho-substituents
  作者：P. Mamalis、H. N. Rydon

  DOI：10.1039/jr9550001049

  日期：——
• Mansfeld, Chemische Berichte, 1886, vol. 19, p. 697
  作者：Mansfeld

  DOI：——

  日期：——
• Masson, Journal of the Chemical Society, 1886, vol. 49, p. 234
  作者：Masson

  DOI：——

  日期：——
• CXXV.—The decomposition of diethylenesulphide-methylsulphine hydroxide in aqueous solution
  作者：Leila Green、Brenda Sutherland

  DOI：10.1039/ct9119901174

  日期：——