Marvin  07050709382D          

 13 12  0  0  0  0            999 V2000
   -1.5937    2.6375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    1.8125    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3082    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073    1.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948    0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083   -0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <ID>
CHEBI:38764

> <NAME>
phorate

> <STAR>
3

> <SYNONYM>
Thimet; Phosphorodithioic acid, O,O-diethyl S-((ethylthio)methyl) ester; O,O-Diethyl S-ethylmercaptomethyl dithiophosphate; O,O-diethyl S-[(ethylsulfanyl)methyl] dithiophosphate; O,O-Diethyl S-(ethylthio)methyl phosphorodithioate

> <IUPAC_NAME>
O,O-diethyl S-[(ethylsulfanyl)methyl] phosphorodithioate

> <FORMULA>
C7H17O2PS3

> <MASS>
260.38044

> <MONOISOTOPIC_MASS>
260.01283

> <CHARGE>
0

> <SMILES>
CCOP(=S)(OCC)SCSCC

> <INCHI>
InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3

> <INCHIKEY>
BULVZWIRKLYCBC-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1708517

> <CAS_REGISTRY_NUMBER>
298-02-2

> <CHEMIDPLUS>
298-02-2

> <KEGG_COMPOUND_ACCESSION>
C18690

> <NIST_CHEMISTRY_WEBBOOK>
298-02-2

$$$$