Ketcher 11122109382D 1   1.00000     0.00000     0

  5  4  0     0  0            999 V2000
   -0.0292   -0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    0.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    0.0626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666    0.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  2  4  1  0     0  0
  3  5  2  0     0  0
M  END
> <ID>
CHEBI:8475

> <NAME>
propanethial S-oxide

> <DEFINITION>
A thiocarbonyl compound that is propanethial in which the sulfur atom carries an oxo group. It is a lachrymatory factor found in onions.

> <STAR>
3

> <SYNONYM>
thiopropionaldehyde S-oxide; thiopropanal S-oxide; propylidenesulfoniumolate; propanethial S-oxide; propanethial S-oxide; 1-sulfinylidenepropane

> <IUPAC_NAME>
1-(oxido-lambda(4)-sulfanylidene)propane

> <FORMULA>
C3H6OS

> <MASS>
90.140

> <MONOISOTOPIC_MASS>
90.01394

> <CHARGE>
0

> <SMILES>
CCC=S=O

> <INCHI>
InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3

> <INCHIKEY>
BAZSXBOAXJLRNH-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
32157-29-2

> <CHEMIDPLUS>
32157-29-2

> <KEGG_COMPOUND_ACCESSION>
C08389

> <KNAPSACK_ACCESSION>
C00001266

> <NIST_CHEMISTRY_WEBBOOK>
32157-29-2

> <AGRICOLA_CITATION>
IND20471871

> <PUBMED_CITATION>
11312798; 12384686; 18583530; 22451383; 28898424; 30405025; 5546155

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