4-methyl-1-thiocyanato-2-pentanone | 1049765-93-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-methyl-1-thiocyanato-2-pentanone
• 英文别名: (4-Methyl-2-oxopentyl) thiocyanate
• CAS: 1049765-93-6
• 化学式: C₇H₁₁NOS
• 分子量: 157.236
• InChiKey: GWCOZININJHLHI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  10
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  66.2
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  硫氰酸铵 、 4-甲基-2-戊酮 在 Oxone 作用下， 以 甲醇 为溶剂， 反应 5.0h， 以86%的产率得到4-methyl-1-thiocyanato-2-pentanone
  参考文献：
  名称：

  Oxone as a Mild, Inexpensive, and Environmentally Benign Oxidant for the α-Thiocyanation of Ketones

  摘要：

  An efficient and direct approach for the alpha-thiocyanation of ketones with alpha-hydrogens has been developed using ammonium thiocyanate as a thiocyanating agent and oxone as an oxidant in methanol.

  DOI：

  10.1080/00397910802029349

文献信息

• A convenient, rapid, and general synthesis of α-oxo thiocyanates using clay supported ammonium thiocyanate
  作者：H.M. Meshram、Pramod B. Thakur、B. Madhu Babu、Vikas M. Bangade

  DOI：10.1016/j.tetlet.2012.01.113

  日期：2012.4

  A very rapid, convenient, and general method for the synthesis of alpha-oxo thiocyanates has been described by using clay supported ammonium thiocyanate. The procedure avoids the use of additional catalyst, solvent, aqueous work-up and the yields are high. Moreover, the method is applicable for a variety of aryl, heteroaryl, alkyl alpha-halo carbonyls, beta-keto tosylates, alpha-halo beta-dicarbonyl, alpha-tosyl, beta-dicarbonyl, alkyl halide, and alkyl tosylates. (C) 2012 Elsevier Ltd. All rights reserved.
• α-Selective C(sp³)–H Thio/Selenocyanation of Ketones with Elemental Chalcogen
  作者：Jin-Cheng Li、Wen-Xia Gao、Miao-Chang Liu、Yun-Bing Zhou、Hua-Yue Wu

  DOI：10.1021/acs.joc.1c02431

  日期：2021.12.3