Marvin  04240616382D          

  8  7  0  0  0  0            999 V2000
   -0.3572    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <ID>
CHEBI:4488

> <NAME>
diallyl disulfide

> <DEFINITION>
An organic disulfide where the organic group specified is allyl. It has been isolated from garlic and other species of the genus Allium.

> <STAR>
3

> <SYNONYM>
diallyl disulphide; Diallyl disulfide; allyl disulfide; 4,5-dithia-1,7-octadiene; 3-(allyldisulfanyl)-1-propene; 3,3'-dithiobis(prop-1-ene); 3,3'-disulfanediylbis(prop-1-ene); 2-propenyl disulphide

> <IUPAC_NAME>
3-(prop-2-en-1-yldisulfanyl)prop-1-ene

> <FORMULA>
C6H10S2

> <MASS>
146.27560

> <MONOISOTOPIC_MASS>
146.02239

> <CHARGE>
0

> <SMILES>
C=CCSSCC=C

> <INCHI>
InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2

> <INCHIKEY>
PFRGXCVKLLPLIP-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1699241

> <CAS_REGISTRY_NUMBER>
2179-57-9

> <GMELIN_REGISTRY_NUMBER>
217847

> <REAXYS_REGISTRY_NUMBER>
1699241

> <CHEMIDPLUS>
2179-57-9

> <KEGG_COMPOUND_ACCESSION>
C08369

> <KNAPSACK_ACCESSION>
C00001243

> <NIST_CHEMISTRY_WEBBOOK>
2179-57-9

> <WIKIPEDIA_ACCESSION>
Diallyl_disulfide

> <PUBMED_CITATION>
11375895; 16462049; 17534841

$$$$