Ketcher 03232109272D 1   1.00000     0.00000     0

  9  9  0     0  0            999 V2000
    0.9585   -1.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -0.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9235    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716   -0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109    0.4596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090    1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968    0.4545    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0     0  0
  6  2  1  0     0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  8  5  1  0     0  0
  5  4  1  0     0  0
  6  7  1  0     0  0
  8  9  1  0     0  0
  7  9  1  0     0  0
M  END
> <ID>
CHEBI:37418

> <NAME>
1,4,7-trithionane

> <DEFINITION>
A crown thioether that is cyclononane in which the carbon atoms at positions 1, 4 and 7 are replaced by sulfur atoms. It is a tridentate thioether ligand that is used to synthesise complexes with a wide variety of transition metal ions.

> <STAR>
3

> <SYNONYM>
triethylene trisulfide; [9]aneS3; 9-ane-S3; 1,4,7-trithiacyclononane

> <IUPAC_NAME>
1,4,7-trithionane

> <FORMULA>
C6H12S3

> <MASS>
180.340

> <MONOISOTOPIC_MASS>
180.01011

> <CHARGE>
0

> <SMILES>
C1CSCCSCCS1

> <INCHI>
InChI=1S/C6H12S3/c1-2-8-5-6-9-4-3-7-1/h1-6H2

> <INCHIKEY>
PQNPKQVPJAHPSB-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1616445

> <CAS_REGISTRY_NUMBER>
6573-11-1

> <GMELIN_REGISTRY_NUMBER>
49987

> <CHEMIDPLUS>
6573-11-1

> <NIST_CHEMISTRY_WEBBOOK>
6573-11-1

> <WIKIPEDIA_ACCESSION>
1,4,7-Trithiacyclononane

> <PUBMED_CITATION>
11198864; 11391809; 11670608; 11932519; 12120169; 14634846; 15310220; 15983654; 18369494; 19009055; 20572280; 21986798; 22903512; 23097244; 24448216; 24448427; 33721720

$$$$