Mrv1652307282022162D          

 24 24  0  0  0  0            999 V2000
   -1.0164   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.4750    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
   -1.4289   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.7605    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
    0.7145   -0.4125    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
    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 23 11  1  0  0  0  0
 23 19  1  0  0  0  0
 24 12  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004037

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O6P2S4/c1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h11-12H,5-10H2,1-4H3

> <INCHI_KEY>
VBKKVDGJXVOLNE-UHFFFAOYSA-N

> <FORMULA>
C12H26O6P2S4

> <MOLECULAR_WEIGHT>
456.52

> <EXACT_MASS>
456.008747249

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
44.60929675130249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl [(3-{[diethoxy(sulfanylidene)-lambda5-phosphanyl]sulfanyl}-1,4-dioxan-2-yl)sulfanyl]phosphonothioate

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.382464217333333

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9612245133973834

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
111.8714

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-diethyl (3-{[diethoxy(sulfanylidene)-lambda5-phosphanyl]sulfanyl}-1,4-dioxan-2-yl)sulfanylphosphonothioate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dioxathion

> <CAS>
78-34-2

$$$$