Marvin  05090709262D          

 19 19  0  0  0  0            999 V2000
    0.0000   -0.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2260    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7145    0.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2260    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1434    1.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -1.4964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -1.4964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520   -1.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
 14  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  5  4  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  9 11  1  0  0  0  0
  6 13  2  0  0  0  0
 18 19  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 14  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <ID>
CHEBI:6048

> <NAME>
isoprothiolane sulfoxide

> <STAR>
3

> <SYNONYM>
Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) ester, 5-oxide; Isoprothiolane sulfoxide; diisopropyl (1-oxido-1,3-dithiolan-2-ylidene)malonate; bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioate 5-oxide; 2-[1,3-dioxo-1,3-bis(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-1-ium-1-olate

> <IUPAC_NAME>
di(propan-2-yl) (1-oxo-1lambda(4),3-dithiolan-2-ylidene)propanedioate

> <FORMULA>
C12H18O5S2

> <MASS>
306.40032

> <MONOISOTOPIC_MASS>
306.05957

> <CHARGE>
0

> <SMILES>
CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1=O

> <INCHI>
InChI=1S/C12H18O5S2/c1-7(2)16-10(13)9(11(14)17-8(3)4)12-18-5-6-19(12)15/h7-8H,5-6H2,1-4H3

> <INCHIKEY>
ZFQQZUBSEINSSR-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
4321780

> <CAS_REGISTRY_NUMBER>
52303-69-2

> <CHEMIDPLUS>
52303-69-2

> <KEGG_COMPOUND_ACCESSION>
C11112

$$$$