2-Methyl-3,3-bis(methylthio)acrylonitril | 79300-02-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-Methyl-3,3-bis(methylthio)acrylonitril
• 英文别名: 2-methyl-3,3-bis-methylsulfanylacrylonitrile；2-Methyl-3,3-bis(methylsulfanyl)prop-2-enenitrile
• CAS: 79300-02-0
• 化学式: C₆H₉NS₂
• 分子量: 159.276
• InChiKey: ZINVCCGHTDCCAH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  9
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  74.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-Methyl-3,3-bis(methylthio)acrylonitril 在 双氧水 、 一水合肼 、 溶剂黄146 作用下， 以 乙醇 为溶剂， 反应 91.0h， 生成
  参考文献：
  名称：

  Preparation and optimization of pyrazolo[1,5- a ]pyrimidines as new potent PDE4 inhibitors

  摘要：

  A new series of pyrazolo[1,5-a]pyrimidines exemplified by compound 1, has been identified with moderate activity (IC50 = 165 nM), following GSK256066 rescaffolding. Compound 1 optimization at positions 2, 3, 6 and 7 gave compound 10 with high in vitro activity (IC50 = 0.7 nM). Modeling studies based on the PDB structure 3GWT with compound 5 showed the expected overlay with the carboxamide, the aryl moiety and the sulfone. Cyclisation of the primary amide to the 5 position of the pyrazolo[1,5-a]pyrimidines scaffold afforded compounds 15 and 16 with 200-fold enhancement in activity and cellular potency. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2015.11.093
• 作为产物：
  描述：

  2-methyl-3,3-dichloroacrylonitrile 、 碘甲烷 在 Tetraethylammonium hydrogen sulfide 作用下， 生成 2-Methyl-3,3-bis(methylthio)acrylonitril 、 2-Methyl-3,3-bis(methylthio)acrylothioamid
  参考文献：
  名称：

  Schaumann, Ernst; Wriede, Ulrich; Adiwidjaja, Gunadi, Chemische Berichte, 1984, vol. 117, # 6, p. 2205 - 2225

  摘要：

  DOI：

文献信息

• Fused-aryl and heteroaryl derivatives as modulators of metabolism and the prophylaxis and treatment of disorders related thereto
  申请人：Jones M. Robert

  公开号：US20070072844A1

  公开（公告）日：2007-03-29

  The present invention relates to certain fused aryl and heteroaryl derivatives of Formula (I) that are modulators of metabolism. Accordingly, compounds of the present invention are useful in the prophylaxis or treatment of metabolic disorders and complications thereof, such as, diabetes and obesity.

  本发明涉及公式（I）的某些融合芳基和杂环芳基衍生物，它们是代谢调节剂。因此，本发明的化合物在预防或治疗代谢性疾病及其并发症，如糖尿病和肥胖症方面是有用的。
• FUSED-ARYL AND HETEROARYL DERIVATIVES AS MODULATORS OF METABOLISM AND THE PROPHYLAXIS AND TREATMENT OF DISORDERS RELATED THERETO
  申请人：Jones Robert M.

  公开号：US20100093761A1

  公开（公告）日：2010-04-15

  The present invention relates to certain fused aryl and heteroaryl derivatives of Formula (I) that are modulators of metabolism. Accordingly, compounds of the present invention are useful in the prophylaxis or treatment of metabolic disorders and complications thereof, such as, diabetes and obesity.

  本发明涉及公式（I）的某些融合芳基和杂环芳基衍生物，它们是代谢调节剂。因此，本发明的化合物在预防或治疗代谢性疾病及其并发症，如糖尿病和肥胖症方面是有用的。
• Efficient synthesis of conjugated ketene dithioacetals
  作者：R. Karl Dieter

  DOI：10.1021/jo00337a052

  日期：1981.11
• DIETER, R. K., J. ORG. CHEM., 1981, 46, N 24, 5031-5033
  作者：DIETER, R. K.

  DOI：——

  日期：——
• SCHAUMANN, E.;WRIEDE, U.;ADIWIDJAJA, G., CHEM. BER., 1984, 117, N 6, 2205-2225
  作者：SCHAUMANN, E.、WRIEDE, U.、ADIWIDJAJA, G.

  DOI：——

  日期：——