Ketcher 01261614342D 1   1.00000     0.00000     0

  9  8  0     0  0            999 V2000
    9.3010   -4.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1769   -3.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0357   -4.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8944   -3.6400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7627   -4.1390    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6289   -3.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4971   -4.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3633   -3.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8925   -2.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  4  9  2  0     0  0
M  END
> <ID>
CHEBI:91021

> <NAME>
S-propyl propanethiosulfinate

> <DEFINITION>
A sulfinic acid derivative obtained by formal condensation of propanethiosulfinic acid with propanethiol.

> <STAR>
3

> <SYNONYM>
S-propyl propane-1-thiosulfinate; S-Propyl 1-propanesulfinothioate; propyl propylthiosulfinate; propyl propanethiosulfinate; dipropyl thiosulfinate; 1-Propanesulfinothioic acid, S-propyl ester

> <IUPAC_NAME>
S-propyl propane-1-sulfinothioate

> <FORMULA>
C6H14OS2

> <MASS>
166.307

> <MONOISOTOPIC_MASS>
166.04861

> <CHARGE>
0

> <SMILES>
CCCS(SCCC)=O

> <INCHI>
InChI=1S/C6H14OS2/c1-3-5-8-9(7)6-4-2/h3-6H2,1-2H3

> <INCHIKEY>
XPRZAEWSYWTDSQ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
1948-52-3

> <REAXYS_REGISTRY_NUMBER>
1098798

> <CHEMIDPLUS>
1948-52-3

> <PUBMED_CITATION>
10820136; 21445384; 26661932

$$$$