4-ethyl-4,5-dihyro-3,1-benzoxazepine-2(1H)-thione | 1310420-29-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 英文名称: 4-ethyl-4,5-dihyro-3,1-benzoxazepine-2(1H)-thione
• 英文别名: 4-ethyl-4,5-dihydro-1H-3,1-benzoxazepine-2-thione
• CAS: 1310420-29-1
• 化学式: C₁₁H₁₃NOS
• 分子量: 207.296
• InChiKey: XPEXRUNBICVXIY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  53.4
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2-苄基(苯甲基)异氰化 在 selenium 、 sodium hydride 、 sulfur 、 三乙胺 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 二乙二醇二甲醚 、 oil 为溶剂， 反应 1.5h， 生成 4-ethyl-4,5-dihyro-3,1-benzoxazepine-2(1H)-thione
  参考文献：
  名称：

  One-Pot Synthesis of 4,5-Dihydro-3,1-benzoxazepine-2(1H)-thiones from 2-(2-Isocyanophenyl)ethanols via the Corresponding Isothiocyanates

  摘要：

  An efficient method for the preparation of 4,5-dihydro-3,1-benzoxazepine-2(1H)-thiones under mild conditions has been developed. 2-(2-Isocyanophenyl)ethanols, easily accessible by treating 1-isocyano-2-(lithiomethyl)benzenes with aldehydes or ketones, were converted into the corresponding isothiocyanates on treatment with sulfur in the presence of a catalytic amount of selenium and excess triethylamine. These isothiocyanato alcohols were then treated with sodium hydride to give 4,5-dihydro-3,1-benzoxazepine-2(1H)-thione derivatives in one pot.

  DOI：

  10.3987/com-11-12142

文献信息

• One-Pot Synthesis of 4,5-Dihydro-3,1-benzoxazepine-2(1H)-thiones from 2-(2-Isocyanophenyl)ethanols via the Corresponding Isothiocyanates
  作者：Kazuhiro Kobayashi、Shuhei Fukamachi、Hisatoshi Konishi

  DOI：10.3987/com-11-12142

  日期：——

  An efficient method for the preparation of 4,5-dihydro-3,1-benzoxazepine-2(1H)-thiones under mild conditions has been developed. 2-(2-Isocyanophenyl)ethanols, easily accessible by treating 1-isocyano-2-(lithiomethyl)benzenes with aldehydes or ketones, were converted into the corresponding isothiocyanates on treatment with sulfur in the presence of a catalytic amount of selenium and excess triethylamine. These isothiocyanato alcohols were then treated with sodium hydride to give 4,5-dihydro-3,1-benzoxazepine-2(1H)-thione derivatives in one pot.