Mrv1572004191601142D          

 13 12  0  0  0  0            999 V2000
   -2.1730    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004216

> <DATABASE_NAME>
chemdb

> <SMILES>
CCS(=O)CCSP(=O)(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3

> <INCHI_KEY>
PMCVMORKVPSKHZ-UHFFFAOYSA-N

> <FORMULA>
C6H15O4PS2

> <MOLECULAR_WEIGHT>
246.28

> <EXACT_MASS>
246.014938309

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.67814609108372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethyl {[2-(ethanesulfinyl)ethyl]sulfanyl}phosphonate

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
-0.5381832386666671

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.802989027746692

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
58.267900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxydemeton methyl

> <JCHEM_VEBER_RULE>
0

> <NAME>
S-(2-(Ethylsulfinyl)ethyl) O,O-dimethyl ester phosphor

> <CAS>
301-12-2

> <SYNONYMS>
Demeton-S-methylsulfon; Oxydemeton methyl; Oxydemeton-methyl

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