547907
  CDK     1019221600

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.3644    0.6188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0 
  1  8  1  0  0  0  0 
  2  7  1  0  0  0  0 
  2  9  1  0  0  0  0 
  3  7  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
M  END
> <ID>
CHEBI:193662

> <NAME>
Methyl 3-(methylthio)butanoate

> <STAR>
2

> <IUPAC_NAME>
methyl 3-methylsulanylbutanoate

> <FORMULA>
C6H12O2S

> <MASS>
148.220

> <MONOISOTOPIC_MASS>
148.05580

> <CHARGE>
0

> <SMILES>
S(C(CC(OC)=O)C)C

> <INCHI>
InChI=1S/C6H12O2S/c1-5(9-3)4-6(7)8-2/h5H,4H2,1-3H3

> <INCHIKEY>
HJJHJUWCICDDEL-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
207983-28-6

> <CHEMIDPLUS>
207983-28-6

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA07010947

$$$$