4-(4-Methoxyphenyl)-2,6-bis(methylsulfanyl)pyridine-3-carbonitrile | 79111-72-1

• 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-(4-Methoxyphenyl)-2,6-bis(methylsulfanyl)pyridine-3-carbonitrile
• CAS: 79111-72-1
• 化学式: C₁₅H₁₄N₂OS₂
• 分子量: 302.421
• InChiKey: VSPDOMPOFBAJFO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  96.5
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-(4-甲氧苯基)-4,4-二(甲硫)-1,3-丁二烯-1,1-二甲腈 在 吡啶 作用下， 以 甲醇 为溶剂， 生成 4-(4-Methoxyphenyl)-2,6-bis(methylsulfanyl)pyridine-3-carbonitrile
  参考文献：
  名称：

  2-Phenyl-3-(5,6,7,7a-tetrahydro-1H,3H-pyrrolo[1,2-c]oxazol-3-ylidene)-1-propene-1,1-dicarbonitrile and 4-(4-Methoxyphenyl)-2,6-bis(methylthio)pyridine-3-carbonitrile

  摘要：

  The reaction of 3-aryl-2-cyano-5,5 -bis (methylthio)penta-2,4-dienenitrile, (1), with L-(-)-2-hydroxymethylpyrrolidine, (2), gave two types of product, the normal substitution product, (3), and a pyridine derivative, (4). The structures of two representative examples, 2-phenyl-3-(5,6,7,7a-tetrahydro-1H,3H-pyrrolo[l,2-c]-oxazol-3-ylidene)-1-propene-1,1-dicarbonitrile, (3a), as its hemibenzene solvate, C17H15N3O.0.5C(6)H(6), and 4-(4-methoxyphenyl)-2,6-bis(methylthio) pyridine-3-carbonitrile, (4b), C15H14N2OS2, have been unambiguously established by X-ray crystallographic analysis. The molecular packing of (4b) involves loosely held dimers, with S1...S1' distances of 3.424(1) Angstrom.

  DOI：

  10.1107/s0108270197018398

文献信息

• Peseke, K.; Michalik, M.; Schoenhusen, U., Journal fur praktische Chemie (Leipzig 1954), 1986, vol. 328, # 5/6, p. 856 - 866
  作者：Peseke, K.、Michalik, M.、Schoenhusen, U.

  DOI：——

  日期：——
• Peseke, K., Journal fur praktische Chemie (Leipzig 1954), 1981, vol. 323, # 3, p. 499 - 505
  作者：Peseke, K.

  DOI：——

  日期：——
• PESEKE K., J. PRAKT. CHEM., 1981, 323, NO 3, 499-505
  作者：PESEKE K.

  DOI：——

  日期：——
• PESEKE K.; MICHALIK M.; SCHOONHUSEN U., J. PRAKT. CHEM., 328,(1986) N-6, 856-866
  作者：PESEKE K.、 MICHALIK M.、 SCHOONHUSEN U.

  DOI：——

  日期：——
• 2-Phenyl-3-(5,6,7,7a-tetrahydro-1<i>H</i>,3<i>H</i>-pyrrolo[1,2-<i>c</i>]oxazol-3-ylidene)-1-propene-1,1-dicarbonitrile and 4-(4-Methoxyphenyl)-2,6-bis(methylthio)pyridine-3-carbonitrile
  作者：M. George、S. Das、C. V. Ashokan、N. P. Rath、M. V. George

  DOI：10.1107/s0108270197018398

  日期：1998.7.15

  The reaction of 3-aryl-2-cyano-5,5 -bis (methylthio)penta-2,4-dienenitrile, (1), with L-(-)-2-hydroxymethylpyrrolidine, (2), gave two types of product, the normal substitution product, (3), and a pyridine derivative, (4). The structures of two representative examples, 2-phenyl-3-(5,6,7,7a-tetrahydro-1H,3H-pyrrolo[l,2-c]-oxazol-3-ylidene)-1-propene-1,1-dicarbonitrile, (3a), as its hemibenzene solvate, C17H15N3O.0.5C(6)H(6), and 4-(4-methoxyphenyl)-2,6-bis(methylthio) pyridine-3-carbonitrile, (4b), C15H14N2OS2, have been unambiguously established by X-ray crystallographic analysis. The molecular packing of (4b) involves loosely held dimers, with S1...S1' distances of 3.424(1) Angstrom.