Marvin  06130716552D          

 11 11  0  0  0  0            999 V2000
    0.0668    1.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957    1.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813    2.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813    2.8688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813    0.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -0.4313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -0.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957    0.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102    0.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    0.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477    0.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  1 10  2  0  0  0  0
 10  5  1  0  0  0  0
  5  8  2  0  0  0  0
  8  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <ID>
CHEBI:38509

> <NAME>
3,5-dimethyl-4-(methylsulfanyl)phenol

> <STAR>
3

> <SYNONYM>
4-Methylthio-3,5-xylenol; 4-(Methylthio)-3,5-xylenol; 4-(Methylthio)-3,5-dimethylphenol; 3,5-Dimethyl-4-(methylthio)phenol

> <IUPAC_NAME>
3,5-dimethyl-4-(methylsulfanyl)phenol

> <FORMULA>
C9H12OS

> <MASS>
168.25698

> <MONOISOTOPIC_MASS>
168.06089

> <CHARGE>
0

> <SMILES>
CSc1c(C)cc(O)cc1C

> <INCHI>
InChI=1S/C9H12OS/c1-6-4-8(10)5-7(2)9(6)11-3/h4-5,10H,1-3H3

> <INCHIKEY>
JGFZITGNFAVSKU-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
7379-51-3

> <CHEMIDPLUS>
7379-51-3

$$$$