Mrv1652306031609182D          

 17 16  0  0  0  0            999 V2000
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    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  5  1  0  0  0  0
  8  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011382

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(CC)COP(S)(=S)OCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H27O2PS2/c1-5-7-8-12(6-2)10-14-15(16,17)13-9-11(3)4/h11-12H,5-10H2,1-4H3,(H,16,17)

> <INCHI_KEY>
MMNHBJSAJAQAQT-UHFFFAOYSA-N

> <FORMULA>
C12H27O2PS2

> <MOLECULAR_WEIGHT>
298.44

> <EXACT_MASS>
298.119009455

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.52131139408996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
O-2-ethylhexyl O-2-methylpropyl sulfanylphosphonothioate

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
5.638149238666665

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3510529709054215

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
81.49100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-2-ethylhexyl O-2-methylpropyl sulfanylphosphonothioate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Zinc, bis[O-(2-ethylhexyl) O-(2-methylpropyl) phosphorodithioato-.kappa.S,.kappa.S']-, (T-4)-

> <CAS>
26566-95-0

> <SYNONYMS>
[O-(2-ethylhexyl)] bis[O-(isobutyl)] bis(dithiophosphate)

$$$$