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...

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

IYYZUPMFVPLQIF-UHFFFAOYSA-N

c1ccc2c(c1)sc1c2cccc1

c12c(c3c(s1)cccc3)cccc2

LogD (pH = 7.4)

3.94

LogD (pH = 5.5)

3.94

Log P

3.94

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Polar Surface Area

0.00

Polarizability

20.13

Molar Refractivity

55.63

LOG S

-4.55

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

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

IUPAC Traditional name

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

Unique Ingredient Identifier

PubMed Citation Links

MetaboLights Database

GeneOntology Database

Pharmacology Properties

Click here to submit data

347833

Packaging
1, 5 g in glass bottle

433306

Packaging
1, 5 g in glass bottle

D32202

Packaging
25, 100, 250 g in poly bottle

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.

• 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).

Names and Identifiers

IUPAC name

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

Synonyms

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

IUPAC Traditional name

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

Registration numbers

Unique Ingredient Identifier

KEGG ID

CAS Number

CHEBI ID

Wikipedia Title

Chemspider ID

CHEMBL

PubChem SID

162035599248671332489373424869392248615328146896

PubChem CID

MDL Number

EC Number

Beilstein Number

UM-BBD compID

KEGG DRUG Database

PubMed Citation Links

176168751626815421750993150929461639108316232582

UniProt Database

P54995P0A145P0A170P54997B9W4V6Q51946B9W4V8P0A146P54998P0A169

BRENDA Database

1.14.14.211.11.2.11.14.12.121.14.12.22

Reaxys Registry

121101

NMRShiftDB Database

10016272

MetaboLights Database

MTBLS2871MTBLS2878

Patent number

US2006189606EP1072576US2008280896US2005209233US2008275017WO2005077899US2008096968WO2006069441WO2005030716EP1623970EP2001064US2004029886

GeneOntology Database

BindingDB Database

Protein Data Bank

Gmelin ID

SureChEMBL Database

ACToR Database

CompTox Database

Rhea Database

Related Proteins

Molecule Details

347833

Packaging
1, 5 g in glass bottle

433306

Packaging
1, 5 g in glass bottle

D32202

Packaging
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.

References

PubChem Literature

From Data Sources

• 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).

Bioactivity

PubChem BioAssay

Hazardous to the aquatic environment

Acute hazard, category1

Chronic hazard, categories 1,2

Acute toxicity (oral, dermal, inhalation), categories 1,2,3

analytical standard, for environmental analysis

Salt Data

Free Base

Melting Point

97-100 °C(lit.)

97-99 °C

97-100°C

Density

1.252 g/cm³

Flash Point

170°C(338°F)

German water hazard class

Personal Protective Equipment

European Hazard Symbols

GHS Hazard statements

GHS Precautionary statements

Empirical Formula (Hill Notation)

Molecule

ID:69874