6-<2-ethyl>benzopentathiepin | 165283-81-8

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: 6-<2-ethyl>benzopentathiepin
• 英文别名: 6-{2-[N-(tert-butoxycarbonyl)amino]ethyl}benzopentathiepin；tert-butyl N-[2-(1,2,3,4,5-benzopentathiepin-6-yl)ethyl]carbamate
• CAS: 165283-81-8
• 化学式: C₁₃H₁₇NO₂S₅
• 分子量: 379.613
• InChiKey: VJBIXTRXMXYJOW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  21
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  165
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  6-<2-ethyl>benzopentathiepin 在 盐酸 作用下， 以 乙酸乙酯 为溶剂， 以96%的产率得到6-(2-aminoethyl)benzopentathiepin hydrochloride
  参考文献：
  名称：

  Synthesis and Characterization of Functionalized Benzopentathiepins

  摘要：

  Four benzopentathiepins (12, 14, 16, and 18) having a functional group, such as aminoethyl, pyridyl, pyrimidinyl, and thienyl groups, respectively, on the benzene ring were synthesized from 3-substituted 1,2-benzenedithiol by sulfurization with elemental sulfur in the presence of ammonia. These benzopentathiepins were characterized in the light of interaction of the pentathiepin ring with the functional group.

  DOI：

  10.3987/com-00-9073
• 作为产物：
  描述：

  2,3-bis(isopropylthio)benzyl chloride 在 sodium hydroxide 、 lithium aluminium tetrahydride 、 三氯化铝 、 氨 、 sodium 、 sulfur 作用下， 以 四氢呋喃 、 乙醚 、 乙醇 、 二氯甲烷 、 氨 、 水 、 叔丁醇 为溶剂， 反应 126.0h， 生成 6-<2-ethyl>benzopentathiepin
  参考文献：
  名称：

  Synthesis and Characterization of Functionalized Benzopentathiepins

  摘要：

  Four benzopentathiepins (12, 14, 16, and 18) having a functional group, such as aminoethyl, pyridyl, pyrimidinyl, and thienyl groups, respectively, on the benzene ring were synthesized from 3-substituted 1,2-benzenedithiol by sulfurization with elemental sulfur in the presence of ammonia. These benzopentathiepins were characterized in the light of interaction of the pentathiepin ring with the functional group.

  DOI：

  10.3987/com-00-9073

文献信息

• Efficient Synthesis and Biological Properties of New Benzopentathiepins
  作者：Ryu Sato、Tetsuya Ohyama、Satoshi Ogawa

  DOI：10.3987/com-95-7052

  日期：——

  New 6,7-dimethoxybenzopentathiepin and 6-(2-aminoethyl)benzopentathiepin, which are partial structures of varacin, were synthesized from 1,2-dimethoxybenzene and 1,2-benzenedithiol respectively.
• Synthesis and Characterization of Functionalized Benzopentathiepins
  作者：Ryu Sato、Tetsuya Ohyama、Takatomo Kawagoe、Masaru Baba、Shiduko Nakajo、Takeshi Kimura、Satoshi Ogawa

  DOI：10.3987/com-00-9073

  日期：——

  Four benzopentathiepins (12, 14, 16, and 18) having a functional group, such as aminoethyl, pyridyl, pyrimidinyl, and thienyl groups, respectively, on the benzene ring were synthesized from 3-substituted 1,2-benzenedithiol by sulfurization with elemental sulfur in the presence of ammonia. These benzopentathiepins were characterized in the light of interaction of the pentathiepin ring with the functional group.