3,4,5-三甲基-1,3-噻唑-2-硫酮 | 21364-38-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 3,4,5-三甲基-1,3-噻唑-2-硫酮
• 英文名称: 3,4,5-Trimethyl-Δ⁴-thiazolinthion-(2)
• 英文别名: 3,4,5-Trimethyl-thiazolin-2-thion；2(3H)-Thiazolethione, 3,4,5-trimethyl-；3,4,5-trimethyl-1,3-thiazole-2-thione
• CAS: 21364-38-5
• 化学式: C₆H₉NS₂
• 分子量: 159.276
• InChiKey: MZBUJUWHEHJJKJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  60.6
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  对甲苯磺酸甲酯 、 3,4,5-三甲基-1,3-噻唑-2-硫酮 以 丙酮 为溶剂， 生成 3,4,5-trimethyl-2-methylsulfanyl-thiazolium; toluene-4-sulfonate
  参考文献：
  名称：

  Specific Molecular Orbital Contributions to Nucleophilicity. The Thiocarbonyl Group as Priviledged Monitor to Pinpoint Active and Less Active Molecular Orbitals in Reactions with Methylating Agents

  摘要：

  The rate constants for 41 compounds bearing a C=S function reacting with MeX (X = I, Tos) span 7 orders of magnitude. The PES spectra of these compounds display two very low energy peaks, which stand clearly apart from the other peaks. These two peaks correspond to the pi orbitals of the C-S group; one is its CS pi bonding orbital oriented out of the molecular plane (pi(CS)) and the other its p-type in-plane lone pair orbital (pi(S)). For some of the compounds, the HOMO is the pi(CS) orbital and for others the HOMO is the ns lone pair orbital. The best correlation (R = 0.96) between rate constants h and PES data is obtained when In(k) is plotted against the inverse of PES energy of the pi(S) lone pair orbital. Whether this lone pair orbital is the HOMO or the next lower HOMO has no importance. A modest correlation (R = 0.78) is obtained when In(k) is plotted against the inverse of PES energy of the pi(CS) bonding orbital, An attempt to correlate the calculated energy of the third highest occupied orbital (from AM1 calculations) with In(h) provides a complete scattering of data (R < 0.1), but the calculated energy of the second lone pair orbital sigma(S) (approximate to 90 kcal mol-l deeper than the HOMO) correlates reasonably with In(h) (R = 0.88). The energies of the S 2s and 2p core orbitals (calculated for 13 cyclic compounds with the HF/3-21G technique to be 4000 to 5500 kcal mol(-1) deeper than HOMO) correlate with In(k) (R = 0.86) as well as does that of the second lone pair orbital os. These results are the first where both frontier orbitals and core orbitals display correlation with overall reactivity. They are discussed in terms of direct (perturbational) versus indirect (nonperturbational) concepts.

  DOI：

  10.1021/jo00113a010
• 作为产物：
  描述：

  4,5-二甲基-2-巯基噻唑 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 1.0h， 生成 3,4,5-三甲基-1,3-噻唑-2-硫酮
  参考文献：
  名称：

  Kjellin,G.; Sandstroem,J., Acta Chemica Scandinavica (1947), 1969, vol. 23, # 8, p. 2879 - 2887

  摘要：

  DOI：

文献信息

• The reaction of 3-methylthiazolium derivatives with superoxide
  作者：Takashi Itoh、Kazuhiro Nagata、Mamiko Okada、Akio Ohsawa

  DOI：10.1016/s0040-4020(01)80403-8

  日期：1993.5

  3-Methylbenzothiazolium salts were allowed to react with superoxide to afford dimeric bis[o-(N-formyl-N-methylamino)phenyl]disulfides and 3-methyl-2-benzothiazolones. The reaction was applied to monocyclic thiazolium salts, and novel ten-membered ring compounds were formed whose structures were elucidated by X-ray crystallographic analysis. These results prompted us to alternative synthesis of the

  3-甲基苯并噻唑盐使其与过氧化物反应以得到二聚双[ ø - （Ñ甲酰基Ñ甲氨基）苯基]二硫化物和3-甲基-2- benzothiazolones。该反应被应用于单环噻唑鎓盐，并形成了新颖的十元环化合物，其结构通过X射线晶体学分析得以阐明。这些结果促使我们选择了另一种环化合物的合成方法，并显示了重氮唑盐可通过与超氧化物反应而得到。
• IMIDAZO[1,2-a]PYRIDINE COMPOUNDS
  申请人：SUNOVION PHARMACEUTICALS INC.

  公开号：US20130289013A1

  公开（公告）日：2013-10-31

  Imidazo[1,2-a]pyridines are disclosed. Compounds of the invention are useful therapeutic agents and their inclusion in pharmaceutical formulations and use in methods of treatment are disclosed.

  本发明公开了咪唑并[1,2-a]吡啶类化合物。本发明的化合物是有用的治疗剂，公开了它们在制药配方中的包含以及在治疗方法中的使用。
• Beger,J. et al., Journal fur praktische Chemie (Leipzig 1954), 1979, vol. 321, p. 249 - 259
  作者：Beger,J. et al.

  DOI：——

  日期：——
• Chanon,M. et al., Bulletin de la Societe Chimique de France, 1968, p. 2881 - 2885
  作者：Chanon,M. et al.

  DOI：——

  日期：——
• STEREO IMAGE PRINT AND METHOD OF PRODUCING THE SAME
  申请人：FUJIFILM CORPORATION

  公开号：US20130120676A1

  公开（公告）日：2013-05-16

  Provided is a stereo image print observable without polarized glasses, having a transparent support; first and second laminate disposed on a surface, respectively, of the transparent support, each laminate having an image layer satisfying condition (1) and a protective layer having at least one layer satisfying condition (2), the image layer and the protective layer being disposed in this order from the transparent support side: (1) each image layer has a dichroic image including pixels for a left eye and pixels for a right eye arranged in a predetermined array, each pixel having at least one kind of horizontally aligned dichroic dye, and absorption axes of the dichroic images in the first and the second laminates are orthogonal to each other, (2) the protective layer has an in-plane retardation value (Re) 10 mm or less for visible light.