Mrv1652306031608052D          

 21 20  0  0  0  0            999 V2000
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    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
    7.0125    5.0013    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
    8.6625    5.0013    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
    8.2500    4.2868    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  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012328

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H35O2PS2/c1-5-9-11-15(7-3)13-17-19(20,21)18-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,20,21)

> <INCHI_KEY>
DQNJHGSFNUDORY-UHFFFAOYSA-N

> <FORMULA>
C16H35O2PS2

> <MOLECULAR_WEIGHT>
354.55

> <EXACT_MASS>
354.181609713

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.5155717899196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
O,O-bis(2-ethylhexyl) sulfanylphosphonothioate

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
7.4164238986666655

> <ALOGPS_LOGS>
-6.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3510471446348626

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
99.89500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.80e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-bis(2-ethylhexyl) sulfanylphosphonothioate

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
4259-15-8

> <SYNONYMS>
O,O-bis(2-ethylhexyl) bis(dithiophosphate); Zinc, dithiophosphate bis(2-ethylhexyl)-

$$$$