Ketcher 11131513222D 1   1.00000     0.00000     0

 13 15  0     0  0            999 V2000
   17.0779   -5.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7689   -5.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7907   -6.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1216   -5.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4306   -4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4088   -4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0779   -5.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7470   -4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3868   -5.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7252   -4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3651   -6.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0342   -5.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5779   -6.5619    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0     0  0
  2  1  1  0     0  0
  6  1  2  0     0  0
  3  2  2  0     0  0
 13  2  1  0     0  0
  4  3  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  8  7  1  0     0  0
  9  7  2  0     0  0
 10  8  2  0     0  0
 11  9  1  0     0  0
  9 13  1  0     0  0
 12 10  1  0     0  0
 12 11  2  0     0  0
M  END
> <ID>
CHEBI:23681

> <NAME>
dibenzothiophene

> <DEFINITION>
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.

> <STAR>
3

> <SYNONYM>
diphenylene sulfide; dibenzothiophene; dibenzothiophene; alpha-thiafluorene; [1,1'-biphenyl]-2,2'-diyl sulfide; 9-thiafluorene

> <IUPAC_NAME>
dibenzo[b,d]thiophene

> <FORMULA>
C12H8S

> <MASS>
184.258

> <MONOISOTOPIC_MASS>
184.03467

> <CHARGE>
0

> <SMILES>
C1=2C=3C=CC=CC3SC1=CC=CC2

> <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

> <BEILSTEIN_REGISTRY_NUMBER>
121101

> <CAS_REGISTRY_NUMBER>
132-65-0

> <GMELIN_REGISTRY_NUMBER>
83631

> <REAXYS_REGISTRY_NUMBER>
121101

> <CHEMIDPLUS>
132-65-0

> <KEGG_DRUG_ACCESSION>
D03777

> <NIST_CHEMISTRY_WEBBOOK>
132-65-0

> <WIKIPEDIA_ACCESSION>
Dibenzothiophene

> <PUBMED_CITATION>
15092946; 16232582; 16268154; 16391083; 17616875; 21750993

$$$$