(E)-2-butene-1,4-diyl dithiocyanate | 98810-34-5

• 分子结构分类: 有机化合物 - 有机硫化合物
• 英文名称: (E)-2-butene-1,4-diyl dithiocyanate
• 英文别名: (E)-2-Buten-1,4-diyl-dithiocyanate；1,4-dithiocyanatobut-2-ene；1,4-dithiocyanato-but-2t-ene；2,7-Dithia-oct-4t-endinitril；1,4-Dithiocyanato-but-2t-en；[(E)-4-thiocyanatobut-2-enyl] thiocyanate
• CAS: 98810-34-5
• 化学式: C₆H₆N₂S₂
• 分子量: 170.259
• InChiKey: SNXCTEZCRLCWSX-OWOJBTEDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  10
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  98.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (E)-2-butene-1,4-diyl dithiocyanate 以1%的产率得到
  参考文献：
  名称：

  HUBER S.; STAMOULI P.; JENNY T.; NEIER R., HELV. CHEM. ACTA, 69,(1986) N 8, 1898-1915

  摘要：

  DOI：
• 作为产物：
  描述：

  反式-1,4-二氯-2-丁烯 、 alkaline earth salt of/the/ methylsulfuric acid 以 乙醇 为溶剂， 反应 72.0h， 以75%的产率得到(E)-2-butene-1,4-diyl dithiocyanate
  参考文献：
  名称：

  1,3-丁二烯基硫氰酸在DER狄尔斯-阿尔德-Reaktion MIT anschliessender [3,3] -sigmatroper Umlagerung

  摘要：

  Diels - Alder反应中的1,3-丁二烯基硫氰酸酯继之以[3,3]-正离子迁移

  DOI：

  10.1002/hlca.19860690817

文献信息

• Synthetic procedures via rearrangement of 1,4-dithiocyanatobut-2-enes
  作者：Eatedal H. M. Abd Elall、John M. Mellor

  DOI：10.1039/c39860000576

  日期：——

  Thermal rearrangement of 1,4-dithiocyanatobut-2-enes, available by either thiocyanogenation of 1,3-dienes or from 1,4-dihalogenobut-2-enes, affords vicinal thiocanatoisothiocyanates, which are trapped to give thiazolidinones or dihydrothiazoles, or indirectly aminothiols.

  1,4-二硫代氰基丁-2-烯的热重排可通过1,3-二烯的硫氰化反应或从1,4-二卤代丁-2-烯进行热重排，得到邻位的thiocanatoisothiocyanates，被困以生成噻唑烷酮或二氢噻唑，或间接氨基硫醇。
• Die röntgenstrukturanalysen von (<i>E</i>)- und (<i>Z</i>)-2-Buten-1,4-diyl-dithiocyanat bei 93 K
  作者：Ferdinand Belaj、Stefan Huber、Reinhard Neier

  DOI：10.1002/hlca.19880710535

  日期：1988.8.10

  The X-Ray Diffraction Analysis of (E)- and (Z)-2-Butene-1,4-diyl Dithiocyanate

  （E）-和（Z）-2-丁烯-1,4-二基二硫氰酸酯的X射线衍射分析
• Synthesis of (E)- and (Z)-1-thiocyanatobuta-1,3-dienes and their Diels–Alder reaction
  作者：Stefan Huber、Peristera Stamouli、Reinhard Neier

  DOI：10.1039/c39850000533

  日期：——

  1-Thiocyanatobuta-1,3-dienes react with strong dienophiles to produce directly the rearranged products of type (6)via a combination of a Diels–Alder reaction with a [3,3] sigmatropic shift.

  1-硫氰酸根丁酯-1,3-二烯与强亲二烯体反应，通过Diels-Alder反应与[3,3]σ位移的组合直接产生类型（6）的重排产物。
• Modifiable polyunsaturated polymers and processes for their preparation
  申请人：Parthiban Anbanandam

  公开号：US20060189774A1

  公开（公告）日：2006-08-24

  The present invention relates to modifiable linear polyunsaturated polymers and processes for preparing the same comprising reacting solely at least one bifunctional nucleophilic compound with at least one α-functional unsaturated monomer. The at least one bifunctional nucleophilic compound of the invention comprises two nucleophiles independently selected from the group consisting of C, N, O, S and Se. The at least one α-functional unsaturated monomer of the invention comprises two leaving groups L 1 and L 2 , wherein at least one of the leaving groups L 1 and L 2 of the at least one α-functional unsaturated monomer is part of the nonaromatic unsaturated structure C═C—C α -L. The double bond of said α-functional unsaturated monomer is maintained in the polyunsaturated polymer.

  本发明涉及可改性线性多不饱和聚合物以及制备该聚合物的工艺，包括仅使至少一种双官能团亲核化合物与至少一种α官能团不饱和单体反应。本发明的至少一种双官能团亲核化合物包括两个独立选自 C、N、O、S 和 Se 组的亲核物。本发明的至少一种 α-官能团不饱和单体包括两个离去基团 L 1 和 L 2 其中至少一个离去基团 L 1 和 L 2 的至少一个离去基团 L 1 和 L 2 是非芳香族不饱和结构 C═C-C α -L.所述 α-官能团不饱和单体的双键保留在多不饱和聚合物中。
• Novel 2-amino-1,3,4-thiadiazoles and their acyl derivatives: Synthesis, structural characterization, molecular docking studies and comparison of experimental and computational results
  作者：Mustafa Er、Gamze Isildak、Hakan Tahtaci、Tuncay Karakurt

  DOI：10.1016/j.molstruc.2016.01.045

  日期：2016.4

  This study aims to synthesize and characterize compounds containing 2-amino-1,3,4-thiadiazole and compare experimental results to theoretical results. For this purpose, firstly mono, di and tetra 2-amino-1,3,4-thiadiazole compounds (2a-c, 14, 20 and 25) were synthesized in relatively high yields (74-87%). The target compounds (3-11, 15-17, 21-23 and 26-28) were then synthesized in moderate to high yields (65-85%) from the reactions of 2-amino-1,3,4-thiadiazole compounds with various acyl chloride derivatives.The structures of all synthesized compounds were elucidated by IR, H-1 NMR, C-13 NMR, elemental analyses and mass spectroscopy techniques. The structures of 2b (C9H8N4O2S) and 2c (C11H13N3O2S) were also elucidated by X-ray diffraction analysis.Lastly, IR spectrum, H-1 NMR and C-13 NMR chemical shift values, frontier molecular orbital (FMO) values of these molecules containing heteroatoms were examined using the Becke-3- Lee-Yang-Parr (B3LYP) method with the 6-31G(d) basis set. Two different molecular structures containing 2-amino-1,3,4-thiadiazole (2b, 2c) were used in our study to examine these properties. Also, compounds 2b and 2c form a stable complex with beta-Lactamase as can be understood from the binding affinity values and the results show that the compound might inhibit the beta-Lactamase enzyme. It was found that theoretical and experimental results obtained in the experiment were compatible with each other and with the values found in the literature. (C) 2016 Elsevier B.V. All rights reserved.