Ketcher 01271709212D 1   1.00000     0.00000     0

  7  7  0     0  0            999 V2000
   13.6356   -3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5016   -4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5016   -5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6356   -5.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7696   -5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7696   -4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3676   -3.5168    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  2  7  1  0     0  0
M  END
> <ID>
CHEBI:48498

> <NAME>
thiophenol

> <DEFINITION>
A thiol in which the sulfanyl group is attached to a phenyl group.

> <STAR>
3

> <SYNONYM>
Phenylthiol; phenyl mercaptan; mercaptobenzene

> <IUPAC_NAME>
benzenethiol

> <FORMULA>
C6H6S

> <MASS>
110.178

> <MONOISOTOPIC_MASS>
110.01902

> <CHARGE>
0

> <SMILES>
C=1C(=CC=CC1)S

> <INCHI>
InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H

> <INCHIKEY>
RMVRSNDYEFQCLF-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
506523

> <CAS_REGISTRY_NUMBER>
108-98-5

> <REAXYS_REGISTRY_NUMBER>
506523

> <CHEMIDPLUS>
108-98-5

> <METACYC_ACCESSION>
CPD-8132

> <WIKIPEDIA_ACCESSION>
Thiophenol

> <PUBMED_CITATION>
23902004; 23961762

$$$$