38679
  CDK     1112202310

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.0930    0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0 
  2  4  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
M  END
> <ID>
CHEBI:166838

> <NAME>
3-Mercapto-2-butanone

> <STAR>
2

> <IUPAC_NAME>
3-sulanylbutan-2-one

> <FORMULA>
C4H8OS

> <MASS>
104.170

> <MONOISOTOPIC_MASS>
104.02959

> <CHARGE>
0

> <SMILES>
SC(C(=O)C)C

> <INCHI>
InChI=1S/C4H8OS/c1-3(5)4(2)6/h4,6H,1-2H3

> <INCHIKEY>
XLMPYCGSRHSSSX-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
40789-98-8

> <CHEMIDPLUS>
40789-98-8

$$$$