bis(5-methyl-4-imidazolemethyl)sulfide | 119827-37-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: bis(5-methyl-4-imidazolemethyl)sulfide
• 英文别名: Bis(5-methylimidazol-4-ylmethyl)sulfid；1,3-bis-(5-methyl-4-imidazolyl)-2-thiapropane；5-methyl-4-[(5-methyl-1H-imidazol-4-yl)methylsulfanylmethyl]-1H-imidazole
• CAS: 119827-37-1
• 化学式: C₁₀H₁₄N₄S
• 分子量: 222.314
• InChiKey: IXXFEJZFHXWOQP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  82.7
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  bis(5-methyl-4-imidazolemethyl)sulfide 、 zinc dibromide 以 乙醇 为溶剂， 以74%的产率得到ZnBr2(1,3-bis(5'-methyl-4'-imidazolyl)-2-thiapropane)
  参考文献：
  名称：

  Gregorzik, Ralf; Vahrenkamp, Heinrich, Chemische Berichte, 1994, vol. 127, # 10, p. 1857 - 1864

  摘要：

  DOI：
• 作为产物：
  描述：

  4-甲基-5-羟甲基咪唑盐酸盐 在 硫代乙酰胺 作用下， 以 溶剂黄146 为溶剂， 生成 bis(5-methyl-4-imidazolemethyl)sulfide
  参考文献：
  名称：

  Bouwman, E.; Driessen, W. L., Synthetic Communications, 1988, vol. 18, # 13, p. 1581 - 1588

  摘要：

  DOI：

文献信息

• Copper co-ordination compounds of a chelating imidazole–thioether ligand. The molecular structures of [1,3-bis(5-methyl-4-imidazolyl)-2-thiapropane]-bis(nitrato)copper(<scp>II</scp>) and bis[1,3-bis(5-methyl-4-imidazolyl)-2-thiapropane]-copper(<scp>II</scp>) bis(tetrafluoroborate)–ethanol(1/2)
  作者：Ambria C. van Steenbergen、Elisabeth Bouwman、Rudolf A. G. de Graaff、Willem L. Driessen、Jan Reedijk、Piero Zanello

  DOI：10.1039/dt9900003175

  日期：——

  value is 0.032 for 1971 significant reflections. The copper(II) ion has a distorted square-pyramidal geometry with an equatorial N2S donor set, an equatorial oxygen, and an axial oxygen from the nitrate ions. The Cu–N distances are 1.94 Å, Cu–S 2.37 Å, and the distance of the copper ion to the equatorial oxygen is 1.99 Å and to the axial oxygen 2.41 Å. The compound [Cu(L)2][BF4]2·2C2H5OH (B) crystallizes

  描述了具有三齿配体1,3-双（5-甲基-4-咪唑基）-2-硫丙烷（L）的铜化合物的合成和光谱性质。已经获得了两种化合物，一种是绿色，另一种是紫色。绿色系列具有通式[铜（L）X 2 ]，其中X =氯- ，溴-，NCS - ，或NO 3 -和[铜（L）氯（BF 4）。在这些化合物中，配体和阴离子均与铜（II）离子配位。紫色系列的通式为[Cu（L）2 ] Y 2 · n H 2 O，其中Y = Cl –，Br –，NO 3 –或BF 4 –且n = 0–3，并且[Cu（L）2 ] [NCS] [NO 3 ]·H 2 O，只有配体L与铜（II）配位离子。在所有化合物中，L充当三齿配体，硫醚硫和两个咪唑氮均配位。化合物[铜（L）（NO 3）2 ]（甲）结晶的单斜晶系空间群P 2 1 / Ñ与一个= 18.060（5），b = 7.063（4），C ^ = 13.229（3） Å，对于Z，β= 104
• Coordination compounds with the N2S donor ligand 1,3-bis(5′-methyl-4′-imidazolyl)-2-thiapropane (sbi). The X-ray structure of [ZnCl2(sbi)]
  作者：E. Bouwman、W.L. Driessen、G.J.A.A. Koolhaas、A.C. van Steenbergen、J. Reedijk、M. Dartmann、B. Krebs

  DOI：10.1016/s0020-1693(00)80197-8

  日期：1991.11

  The synthesis, spectroscopy and structure of mononuclear transition-metal coordination compounds of the ligand 1,3-bis(5'-methyl-4'-imidazolyl)-2-thiapropane (sbi) are described. The ligand acts as a didentate N2-ligand in the compounds [ZnBr2(sbi)], [ZnCl2(sbi)] and [CoCl2(sbi)], and the anions take part in the coordination of the metal ion, resulting in tetrahedral geometries with N2X2 chromophores. The ligand acts as a tridentate ligand in the compounds [M(sbi)2]X2(H2O)n with M = Co2+, Ni2+; X = Cl-, NO3-, BF4-; n = 0-4; and [Co(sbi)2](BF4)3, resulting in octahedral geometries with an N4S2 chromophore. The latter compound formed by spontanious oxidation from a Co(II) solution. The compound [ZnCl2(sbi)] crystallizes in the triclinic space group P1BAR with a = 8.357(2), b = 8.935(3), c = 10.600(3) angstrom, alpha = 75.25(2), beta = 83.45(2), gamma = 75.15(2)degrees, V = 738.9 angstrom3, Z = 2. The structure was solved with the Patterson map and refined by full-matrix least-squares methods to a residual R of 0.035 (R(w) = 0.041) for 2824 significant reflections. The Zn(II) ion is tetrahedrally surrounded by two imidazole nitrogens of the ligand sbi and two chloride ions, with distances of 2.012(2), 2.019(2), 2.243(1) and 2.256(1) angstrom, respectively. The H atoms of the imidazole nitrogens are hydrogen bonded to the chloride anions of neighbouring molecules (N...Cl contacts are 3.213 and 3.323 angstrom).
• BOUWMAN, E.;DRIESSEN, W. L., SYNTH. COMMUN., 18,(1988) N 13, C. 1581-1588
  作者：BOUWMAN, E.、DRIESSEN, W. L.

  DOI：——

  日期：——