S-benzyl-β-N-(1-phenyl-but-1,3-ylidene) dithiocarbazate | 90127-30-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: S-benzyl-β-N-(1-phenyl-but-1,3-ylidene) dithiocarbazate
• CAS: 90127-30-3
• 化学式: C₁₈H₁₈N₂OS₂
• 分子量: 342.486
• InChiKey: TXSUXDNSMNRHIX-UHFFFAOYSA-N

物化性质

• 沸点：
  502.1±60.0 °C(Predicted)
• 密度：
  1.16±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.85
• 重原子数：
  23.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  41.79
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  bis(acetylacetonato)dioxomolybdenum(VI) 、 S-benzyl-β-N-(1-phenyl-but-1,3-ylidene) dithiocarbazate 以 甲醇 为溶剂， 反应 2.0h， 以80%的产率得到
  参考文献：
  名称：

  Synthesis, characterization, crystal structure and density functional theory (DFT) calculations of dioxomolybdenum (VI) complexes of an ONS donor ligand derived from benzoylacetone and S-benzyl dithiocarbazate

  摘要：

  A few dioxomolybdenum complexes of the type MoO2L and MoO2L center dot B of a new diprotic tridentate ONS chelating ligand, H2L, have been synthesized with the aim to examine their potential to behave as models for the active site of an oxidoreductase molybdoenzyme like xanthineoxidase. The MoO2L complex produces MoO2L center dot B on treatment with neutral monodentate Lewis bases such as gamma-picoline, 2-methylimidazole or 1-allylimidazole, utilizing the vacant sixth coordination site. They have been characterized by spectroscopic and electrochemical techniques. The complexes MoO2L (I), MoO2L(gamma-pic) (2) and MoO2L(1-allyl imz) (4) were structurally characterized by single crystal X-ray diffraction. The complex (MoO2L)-O-VI exhibits oxotransfer to PPh3 in acetonitrile medium leading to the formation of (MoOL)-O-IV, which is reoxidized to (MoO2L)-O-VI on treatment with DMSO or pyridine N-oxide. DFT calculations on the ligand and complexes 1, 2 and 4 were also carried out. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.12.006
• 作为产物：
  描述：

  S-benzyldithiocarbazate 、 1-苯基-1,3-丁二酮 以 乙醇 为溶剂， 以80%的产率得到S-benzyl-β-N-(1-phenyl-but-1,3-ylidene) dithiocarbazate
  参考文献：
  名称：

  Synthesis, characterization, crystal structure and density functional theory (DFT) calculations of dioxomolybdenum (VI) complexes of an ONS donor ligand derived from benzoylacetone and S-benzyl dithiocarbazate

  摘要：

  A few dioxomolybdenum complexes of the type MoO2L and MoO2L center dot B of a new diprotic tridentate ONS chelating ligand, H2L, have been synthesized with the aim to examine their potential to behave as models for the active site of an oxidoreductase molybdoenzyme like xanthineoxidase. The MoO2L complex produces MoO2L center dot B on treatment with neutral monodentate Lewis bases such as gamma-picoline, 2-methylimidazole or 1-allylimidazole, utilizing the vacant sixth coordination site. They have been characterized by spectroscopic and electrochemical techniques. The complexes MoO2L (I), MoO2L(gamma-pic) (2) and MoO2L(1-allyl imz) (4) were structurally characterized by single crystal X-ray diffraction. The complex (MoO2L)-O-VI exhibits oxotransfer to PPh3 in acetonitrile medium leading to the formation of (MoOL)-O-IV, which is reoxidized to (MoO2L)-O-VI on treatment with DMSO or pyridine N-oxide. DFT calculations on the ligand and complexes 1, 2 and 4 were also carried out. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.12.006

文献信息

• Mookerjee, M. N.; Singh, R. V.; Tandon, J. P., Acta Chimica Hungarica, 1984, vol. 117, # 1, p. 89 - 98
  作者：Mookerjee, M. N.、Singh, R. V.、Tandon, J. P.

  DOI：——

  日期：——
• Mookerjee, M. N.; Singh, R. V.; Tandon, J. P., Synthesis and Reactivity in Inorganic and Metal-Organic Chemistry, <hi>1982</hi>, vol. 12, p. 621 - 638
  作者：Mookerjee, M. N.、Singh, R. V.、Tandon, J. P.

  DOI：——

  日期：——