CAS 132-65-0|8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene|Dibenzothiophene|dibenzothiophene|8-thiatricyclo[7.4.0.0<sup>2</sup>,<sup>7</sup>]trideca-1(9),2(7),3,5,10,12-hexaene|Diben...

基本信息

化学结构

分子式

C₁₂H₈S

分子量

184.25692

精确质量

184.03467126

电荷

InChI

InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H

InChIKey

IYYZUPMFVPLQIF-UHFFFAOYSA-N

Canonic Smiles

c1ccc2c(c1)sc1c2cccc1

Isomeric Smiles

c12c(c3c(s1)cccc3)cccc2

计算属性

JChem

LogD (pH = 7.4)

3.94

LogD (pH = 5.5)

3.94

Log P

3.94

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

极化表面积

0.00

极化性

20.13

摩尔折射率

55.63

LOG S

-4.55

数据来源

名称和标识

IUPAC标准名

8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene 8-thiatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene 8-thiatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene

别名

DibenzothiopheneDibenzothiophene二苯并噻吩DBTDiphenylene sulfide二苯噻吩[1,1'-biphenyl]-2,2'-diyl sulfidedibenzothiophenediphenylene sulfidealpha-thiafluorenedibenzothiophene9-thiafluorene

IUPAC传统名

dibenzothiophene 8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene

名称和标识

数据登录号

美国药典/FDA物质标识码

KEGG ID

CAS号

CHEBI ID

维基百科标题

Chemspider ID

CHEMBL

PubChem SID

162035599248671332489373424869392248615328146896

PubChem CID

MDL号

EC号

Beilstein号

UM-BBD compID

KEGG DRUG Database

PubMed文献链接

176168751626815421750993150929461639108316232582

UniProt数据库

P54995P0A145P0A170P54997B9W4V6Q51946B9W4V8P0A146P54998P0A169

BRENDA数据库

1.14.14.211.11.2.11.14.12.121.14.12.22

Reaxys Registry

121101

NMRShiftDB数据库

10016272

MetaboLights数据库

MTBLS2871MTBLS2878

专利号

US2006189606EP1072576US2008280896US2005209233US2008275017WO2005077899US2008096968WO2006069441WO2005030716EP1623970EP2001064US2004029886

GeneOntology数据库

BindingDB数据库

PDB数据库

Gmelin ID

SureChEMBL数据库

ACToR数据库

CompTox数据库

Rhea数据库

数据登录号

化合物性质

药理学性质

Others

化合物性质

分子相关蛋白质

PDB Bank

5XDE

分子相关蛋白质

分子图谱

暂无数据

点击上传数据

描述信息

Wikipedia

Dibenzothiophene

Sigma Aldrich

347833

包装
1, 5 g in glass bottle

433306

包装
1, 5 g in glass bottle

D32202

包装
25, 100, 250 g in poly bottle

ChEBI

CHEBI:23681

A mancude organic heterotricyclic parent that consists of a thiophene ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions.

描述信息

参考文献

PubChem文献

数据源提供

• Lithiation occurs at the 4-position (ortho to the S atom). The lithio-derivative reacts with electrophiles, such as bromine: J. Am. Chem. Soc., 76, 5786 (1954).

参考文献

生物活性

PubChem BioAssay

生物活性

名称和标识

IUPAC标准名

8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene 8-thiatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene 8-thiatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene

别名

DibenzothiopheneDibenzothiophene二苯并噻吩DBTDiphenylene sulfide二苯噻吩[1,1'-biphenyl]-2,2'-diyl sulfidedibenzothiophenediphenylene sulfidealpha-thiafluorenedibenzothiophene9-thiafluorene

IUPAC传统名

dibenzothiophene 8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene

数据登录号

美国药典/FDA物质标识码

KEGG ID

CAS号

CHEBI ID

维基百科标题

Chemspider ID

CHEMBL

PubChem SID

162035599248671332489373424869392248615328146896

PubChem CID

MDL号

EC号

Beilstein号

UM-BBD compID

KEGG DRUG Database

PubMed文献链接

176168751626815421750993150929461639108316232582

UniProt数据库

P54995P0A145P0A170P54997B9W4V6Q51946B9W4V8P0A146P54998P0A169

BRENDA数据库

1.14.14.211.11.2.11.14.12.121.14.12.22

Reaxys Registry

121101

NMRShiftDB数据库

10016272

MetaboLights数据库

MTBLS2871MTBLS2878

专利号

US2006189606EP1072576US2008280896US2005209233US2008275017WO2005077899US2008096968WO2006069441WO2005030716EP1623970EP2001064US2004029886

GeneOntology数据库

BindingDB数据库

PDB数据库

Gmelin ID

SureChEMBL数据库

ACToR数据库

CompTox数据库

Rhea数据库

分子相关蛋白质

描述信息

347833

包装
1, 5 g in glass bottle

433306

包装
1, 5 g in glass bottle

D32202

包装
25, 100, 250 g in poly bottle

ChEBI

CHEBI:23681

A mancude organic heterotricyclic parent that consists of a thiophene ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions.

参考文献

PubChem文献

数据源提供

• Lithiation occurs at the 4-position (ortho to the S atom). The lithio-derivative reacts with electrophiles, such as bromine: J. Am. Chem. Soc., 76, 5786 (1954).

生物活性

PubChem BioAssay

化合物性质

药理学性质

Others

化合物信息

ID:69874