4,5-bis(methylthio)-2-bis(2-pyridyl)methylene-1,3-dithiole | 1209783-55-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 4,5-bis(methylthio)-2-bis(2-pyridyl)methylene-1,3-dithiole
• 英文别名: 2-[[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-pyridin-2-ylmethyl]pyridine；2-[[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-pyridin-2-ylmethyl]pyridine
• CAS: 1209783-55-0
• 化学式: C₁₆H₁₄N₂S₄
• 分子量: 362.565
• InChiKey: RVTBINONKXUMEO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  127
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  nickel(II) perchlorate hexahydrate 、 tetrabutylammonium hydrotris(pyrazolyl)borate tricyanoiron(III) 、 4,5-bis(methylthio)-2-bis(2-pyridyl)methylene-1,3-dithiole 以 甲醇 、 二氯甲烷 为溶剂， 以50%的产率得到[(tris(pyrazolyl)borate)2Fe2(CN)6Ni(4,5-bis(methylthio)-2-bis(2-pyridyl)methylene-1,3-dithiole)2]*8H2O
  参考文献：
  名称：

  Syntheses, Structures, and Magnetic Properties of Heterobimetallic Clusters with Tricyanometalate and π-Conjugated Ligands Containing 1,3-Dithiol-2-ylidene

  摘要：

  Two new pi-conjugated 1,3-dithiol-2-ylidene-containing ligands, 4,5-[1',4']dithiino[2',3'-b]quinoxaline-2-bis(2-pyridyl)methylene-1,3-dithiole (L-1) and 4,5-bis(methylthio)-2-bis(2-pyridyl)methylene-1,3-dithiole (L-2), have been synthesized and characterized. Using L-1, L-2, or dimethyl 2-[di(pyridin-2-yl)methylene]-1,3-dithiole-4,5-dicarboxylate (L-3) as the auxiliary ligand and [(Tp)Fe(CN)(3)(-) or [(i-BuTp)Fe(CN)(3)(-) [Tp = tris(pyrazolyl)borate; i-BuTp = 2-methylpropyltris(pyrazolyl)borate] as the building block, two rectangular-square Fe2Ni2 clusters [(Tp)Fe(CN)(3)-Ni(L-1)(2)](2)center dot 2ClO(4)center dot 6H(2)O (1) and [(i-BuTp)Fe(CN)(3)Ni(L-3)(2)](2)center dot 2ClO(4)center dot 6H(2)O (2) and two trinuclear clusters [(Tp)(2)Fe-2(CN)(6)Ni(L-2)(2)]center dot 8H(2)O (3) and [(TP)(2)Fe-2(CN)(6)Co(L-3)(2)]center dot 5H(2)O (4) have been prepared in parallel and structurally characterized. Complexes 1 and 2 show similar square structures, and weaker intermolecular pi-pi-stacking interactions through the pyrazolyl groups of the Tp(-) ligands are observed. 2D sheet structures are formed in complexes 3 and 4 through intermolecular pi-pi-stacking interactions. In 3, shorter S center dot center dot center dot S contacts further connect the 2D sheets to 3D supramolecular structures. Magnetic studies show intramolecular ferromagnetic coupling in complexes 1-4. Complexes 1 and 2 show obvious frequency dependencies in the alternating-current magnetic susceptibility data, indicating single-molecule-magnet behavior with effective spin-reversal barriers of 8.7 K for 1 and 13.5 K for 2, respectively.

  DOI：

  10.1021/ic9023713
• 作为产物：
  描述：

  4,5-双(甲硫代)-1,3-二硫杂环戊烯-2-硫酮 、 2-二吡啶基酮 在 亚磷酸三乙酯 作用下， 以 甲苯 为溶剂， 反应 10.0h， 以40%的产率得到4,5-bis(methylthio)-2-bis(2-pyridyl)methylene-1,3-dithiole
  参考文献：
  名称：

  Syntheses, Structures, and Magnetic Properties of Heterobimetallic Clusters with Tricyanometalate and π-Conjugated Ligands Containing 1,3-Dithiol-2-ylidene

  摘要：

  Two new pi-conjugated 1,3-dithiol-2-ylidene-containing ligands, 4,5-[1',4']dithiino[2',3'-b]quinoxaline-2-bis(2-pyridyl)methylene-1,3-dithiole (L-1) and 4,5-bis(methylthio)-2-bis(2-pyridyl)methylene-1,3-dithiole (L-2), have been synthesized and characterized. Using L-1, L-2, or dimethyl 2-[di(pyridin-2-yl)methylene]-1,3-dithiole-4,5-dicarboxylate (L-3) as the auxiliary ligand and [(Tp)Fe(CN)(3)(-) or [(i-BuTp)Fe(CN)(3)(-) [Tp = tris(pyrazolyl)borate; i-BuTp = 2-methylpropyltris(pyrazolyl)borate] as the building block, two rectangular-square Fe2Ni2 clusters [(Tp)Fe(CN)(3)-Ni(L-1)(2)](2)center dot 2ClO(4)center dot 6H(2)O (1) and [(i-BuTp)Fe(CN)(3)Ni(L-3)(2)](2)center dot 2ClO(4)center dot 6H(2)O (2) and two trinuclear clusters [(Tp)(2)Fe-2(CN)(6)Ni(L-2)(2)]center dot 8H(2)O (3) and [(TP)(2)Fe-2(CN)(6)Co(L-3)(2)]center dot 5H(2)O (4) have been prepared in parallel and structurally characterized. Complexes 1 and 2 show similar square structures, and weaker intermolecular pi-pi-stacking interactions through the pyrazolyl groups of the Tp(-) ligands are observed. 2D sheet structures are formed in complexes 3 and 4 through intermolecular pi-pi-stacking interactions. In 3, shorter S center dot center dot center dot S contacts further connect the 2D sheets to 3D supramolecular structures. Magnetic studies show intramolecular ferromagnetic coupling in complexes 1-4. Complexes 1 and 2 show obvious frequency dependencies in the alternating-current magnetic susceptibility data, indicating single-molecule-magnet behavior with effective spin-reversal barriers of 8.7 K for 1 and 13.5 K for 2, respectively.

  DOI：

  10.1021/ic9023713