539170
  CDK     0813212310

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.7695    0.3835    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870    1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -1.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172    1.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -1.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0 
  1  7  1  0  0  0  0 
  2  5  1  0  0  0  0 
  3  8  1  0  0  0  0 
  4  6  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  9  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7 10  1  0  0  0  0 
M  END
> <ID>
CHEBI:177511

> <NAME>
2,4-Dihydroxy-2,5-dimethyl-3(2H)-thiophenone

> <STAR>
2

> <IUPAC_NAME>
2,4-dihydroxy-2,5-dimethylthiophen-3-one

> <FORMULA>
C6H8O3S

> <MASS>
160.190

> <MONOISOTOPIC_MASS>
160.01942

> <CHARGE>
0

> <SMILES>
S1C(O)(C(=O)C(O)=C1C)C

> <INCHI>
InChI=1S/C6H8O3S/c1-3-4(7)5(8)6(2,9)10-3/h7,9H,1-2H3

> <INCHIKEY>
JYMIRUWYSKOKRU-UHFFFAOYSA-N

$$$$