Marvin  11210714322D          

  6  6  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  1  2  1  0  0  0  0
  2  6  1  0  0  0  0
  6  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <ID>
CHEBI:540

> <NAME>
1,4-dithiane

> <DEFINITION>
A  dithiane  that is cyclohexane in which the -CH2- units at positions 1 and 2 have been replaced by sulfur atoms.

> <STAR>
3

> <SYNONYM>
tetrahydro-1,4-dithiin; para-dithiane; p-dithiane; diethylene disulfide; 1,4-Dithiane; 1,4-Dithian; 1,4-dithiacyclohexane

> <IUPAC_NAME>
1,4-dithiane

> <FORMULA>
C4H8S2

> <MASS>
120.23832

> <MONOISOTOPIC_MASS>
120.00674

> <CHARGE>
0

> <SMILES>
C1CSCCS1

> <INCHI>
InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2

> <INCHIKEY>
LOZWAPSEEHRYPG-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
102553

> <CAS_REGISTRY_NUMBER>
505-29-3

> <GMELIN_REGISTRY_NUMBER>
2182

> <REAXYS_REGISTRY_NUMBER>
102553

> <CHEMIDPLUS>
505-29-3

> <KEGG_COMPOUND_ACCESSION>
C01871

> <NIST_CHEMISTRY_WEBBOOK>
505-29-3

$$$$