CDK     1029232202

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.4290   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  6 10  2  0  0  0  0 
  8 11  1  0  0  0  0 
  8 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
 11 14  2  0  0  0  0 
 11 15  1  0  0  0  0 
 10 12  1  0  0  0  0 
M  END
> <ID>
CHEBI:203821

> <NAME>
1-(2',4'-dihydroxy-5'-methyl-3'-methylsulfanylmethylphenyl)ethanone

> <STAR>
2

> <IUPAC_NAME>
1-[2,4-dihydroxy-5-methyl-3-(methylsulanylmethyl)phenyl]ethanone

> <FORMULA>
C11H14O3S

> <MASS>
226.290

> <MONOISOTOPIC_MASS>
226.06637

> <CHARGE>
0

> <SMILES>
S(CC1=C(O)C(C(=O)C)=CC(=C1O)C)C

> <INCHI>
InChI=1S/C11H14O3S/c1-6-4-8(7(2)12)11(14)9(5-15-3)10(6)13/h4,13-14H,5H2,1-3H3

> <INCHIKEY>
BEWHJXXDZIMOAV-UHFFFAOYSA-N

$$$$