85522
  CDK     0602212310

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.5079    0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.6188    0.0000 O   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    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.6188    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
  1  4  1  0  0  0  0 
  1  6  1  0  0  0  0 
  2  5  1  0  0  0  0 
  2  7  1  0  0  0  0 
  3  5  2  0  0  0  0 
  4  5  1  0  0  0  0 
M  END
> <ID>
CHEBI:173329

> <NAME>
Methyl 2-(methylthio)acetate

> <STAR>
2

> <IUPAC_NAME>
methyl 2-methylsulanylacetate

> <FORMULA>
C4H8O2S

> <MASS>
120.170

> <MONOISOTOPIC_MASS>
120.02450

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3

> <INCHIKEY>
HZYCAKGEXXKCDM-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
16630-66-3

> <CHEMIDPLUS>
16630-66-3

> <KEGG_COMPOUND_ACCESSION>
C03173

> <METACYC_ACCESSION>
S-METHYLTHIOGLYCOLATE

$$$$