3-allyl-6-acetyl-6-methyl-4-(4-chlorophenyl)-3-cyano-1,2,3,4-tetrahydropyridine-2-thione | 132351-37-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-allyl-6-acetyl-6-methyl-4-(4-chlorophenyl)-3-cyano-1,2,3,4-tetrahydropyridine-2-thione
• 英文别名: 5-Acetyl-3-allyl-4-(4-chlorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyridine-3-carbonitrile；5-acetyl-4-(4-chlorophenyl)-6-methyl-3-prop-2-enyl-2-sulfanylidene-1,4-dihydropyridine-3-carbonitrile
• CAS: 132351-37-2
• 化学式: C₁₈H₁₇ClN₂OS
• mdl: MFCD00586255
• 分子量: 344.865
• InChiKey: RAACWZDSRFHLJL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  54.2
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  5-Acetyl-4-(4-chloro-phenyl)-2-mercapto-6-methyl-1,4-dihydro-pyridine-3-carbonitrile; compound with morpholine 以 乙醇 、 二甲基亚砜 为溶剂， 反应 8.0h， 生成 3-allyl-6-acetyl-6-methyl-4-(4-chlorophenyl)-3-cyano-1,2,3,4-tetrahydropyridine-2-thione
  参考文献：
  名称：

  Shestopalov, A. M.; Goncharenko, M. P.; Litvinov, V. P., Doklady Chemistry, 1990, vol. 314, # 4,6, p. 307 - 310

  摘要：

  DOI：

文献信息

• Synthesis and regioselectivity of the [3,3]-sigmatropic rearrangement of substituted 2-allylthio- and 2-allylseleno-1,4-dihydropyridines
  作者：V. P. Litvinov、Yu. A. Sharanin、M. P. Goncharenko、V. D. Dyachenko、A. M. Shestopalov

  DOI：10.1007/bf01172273

  日期：1991.8

  The reaction of 3-cyano-1,4-dihydropyridine-2-thiolates and the corresponding selenolates with allyl bromide gave 2-allylthio- and 2-allylseleno-3-cyano-1,4-dihydropyridines, which, upon heating in various solvents or in the solid state, undergo [3,3]-sigmatropic rearrangement to give 3-cyano-3-allyl-1,2,3,4-tetrahydropyridine-2-thiones and the corresponding selenones. The resultant pyridinethiones are alkylated by alkyl halides at the sulfur atom and are oxidized by iodine to give disulfides.
• SHESTOPALOV, A. M.;GONCHARENKO, M. P.;LITVINOV, V. P.;SHARANIN, YU. A., DOKL. AN CCCP, 314,(1990) N, S. 1427-1431
  作者：SHESTOPALOV, A. M.、GONCHARENKO, M. P.、LITVINOV, V. P.、SHARANIN, YU. A.

  DOI：——

  日期：——
• Shestopalov, A. M.; Goncharenko, M. P.; Litvinov, V. P., Doklady Chemistry, 1990, vol. 314, # 4,6, p. 307 - 310
  作者：Shestopalov, A. M.、Goncharenko, M. P.、Litvinov, V. P.、Sharanin, Yu. A.

  DOI：——

  日期：——