2,3-Dihydro-1,4-benzodithiin-6-ol | 742080-41-7

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 2,3-Dihydro-1,4-benzodithiin-6-ol
• 英文别名: 2,3-dihydro-1,4-benzodithiin-6-ol
• CAS: 742080-41-7
• 化学式: C₈H₈OS₂
• 分子量: 184.283
• InChiKey: UJGSXUXLWKNZNF-UHFFFAOYSA-N

物化性质

• 沸点：
  352.9±42.0 °C(Predicted)
• 密度：
  1.378±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  70.8
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2,3-Dihydro-1,4-benzodithiin-6-ol 在 氨 、 lithium 作用下， 以98%的产率得到3,4-二硫基苯酚
  参考文献：
  名称：

  Estrogen receptor ligands. Part 6: Synthesis and binding affinity of dihydrobenzodithiins

  摘要：

  Dihydrobenzodithiin compounds (1-6) were prepared to explore the expansion of the dihydrobenzoxathiin lead compounds I-III as SERAMs (Selective Estrogen Receptor Alpha Modulators). The dihydrobenzodithiin compounds generally maintained a high degree of selectivity for ERalpha over ERbeta, however, they lacked the in vivo antagonism/agonism activity exhibited by the lead class in an immature rat uterine growth model. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.04.101
• 作为产物：
  描述：

  1,4-二硫杂螺[4.5]癸烷-8-酮 在 N-溴代丁二酰亚胺(NBS) 作用下， 以 二氯甲烷 为溶剂， 以40%的产率得到2,3-Dihydro-1,4-benzodithiin-6-ol
  参考文献：
  名称：

  Estrogen receptor ligands. Part 6: Synthesis and binding affinity of dihydrobenzodithiins

  摘要：

  Dihydrobenzodithiin compounds (1-6) were prepared to explore the expansion of the dihydrobenzoxathiin lead compounds I-III as SERAMs (Selective Estrogen Receptor Alpha Modulators). The dihydrobenzodithiin compounds generally maintained a high degree of selectivity for ERalpha over ERbeta, however, they lacked the in vivo antagonism/agonism activity exhibited by the lead class in an immature rat uterine growth model. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.04.101

文献信息

• Estrogen receptor ligands. Part 6: Synthesis and binding affinity of dihydrobenzodithiins
  作者：Qiang Tan、Elizabeth T Birzin、Wanda Chan、Yi Tien Yang、Lee-Yuh Pai、Edward C Hayes、Carolyn A DaSilva、Frank DiNinno、Susan P Rohrer、James M Schaeffer、Milton L Hammond

  DOI：10.1016/j.bmcl.2004.04.101

  日期：2004.7

  Dihydrobenzodithiin compounds (1-6) were prepared to explore the expansion of the dihydrobenzoxathiin lead compounds I-III as SERAMs (Selective Estrogen Receptor Alpha Modulators). The dihydrobenzodithiin compounds generally maintained a high degree of selectivity for ERalpha over ERbeta, however, they lacked the in vivo antagonism/agonism activity exhibited by the lead class in an immature rat uterine growth model. (C) 2004 Elsevier Ltd. All rights reserved.