Mrv1652306031609182D          

 25 24  0  0  0  0            999 V2000
   -5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4815    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7671    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658    2.8579    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
 17  7  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18  8  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 23 13  1  0  0  0  0
 23 19  1  0  0  0  0
 24 14  1  0  0  0  0
 24 20  1  0  0  0  0
 25 15  1  0  0  0  0
 25 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045454

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(CC)COC(=O)CSCC(=O)OCC(CC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H38O4S/c1-5-9-11-17(7-3)13-23-19(21)15-25-16-20(22)24-14-18(8-4)12-10-6-2/h17-18H,5-16H2,1-4H3

> <INCHI_KEY>
KYWZILPIDASSGE-UHFFFAOYSA-N

> <FORMULA>
C20H38O4S

> <MOLECULAR_WEIGHT>
374.58

> <EXACT_MASS>
374.249080878

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.9749088550482

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylhexyl 2-({2-[(2-ethylhexyl)oxy]-2-oxoethyl}sulfanyl)acetate

> <ALOGPS_LOGP>
6.66

> <JCHEM_LOGP>
5.893822116333332

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.855576401039033

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
105.19069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylhexyl ({2-[(2-ethylhexyl)oxy]-2-oxoethyl}sulfanyl)acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
bis(2-ethylhexyl) 2,2'-thiobisacetate

> <CAS>
24293-43-4

$$$$