Mrv1572004191602082D          

 18 18  0  0  1  0            999 V2000
    2.4750    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  4  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  1  0  0  0
 16 15  1  1  0  0  0
 17 16  2  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007889

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCS[P@](=S)(OCC)OC1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15Cl2O2PS2/c1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3/t16-/m1/s1

> <INCHI_KEY>
FITIWKDOCAUBQD-MRXNPFEDSA-N

> <FORMULA>
C11H15Cl2O2PS2

> <MOLECULAR_WEIGHT>
345.23

> <EXACT_MASS>
343.9628145

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
32.89379033676363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(R)-(O-2,4-dichlorophenyl O-ethyl (propylsulfanyl)phosphonothioate)

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
5.600778117999999

> <ALOGPS_LOGS>
-6.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
85.99700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-(O-2,4-dichlorophenyl O-ethyl propylsulfanylphosphonothioate)

> <JCHEM_VEBER_RULE>
1

> <NAME>
Prothiofos

> <CAS>
34643-46-4

$$$$