Mrv1572004251606082D          

 17 16  0  0  0  0            999 V2000
    7.8592   -0.4125    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
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    2.8579    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
    3.5724   -0.4125    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
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  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>
CHEM009451

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)OP(S)(=S)OCCCCCC(C)C

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

> <INCHI_KEY>
LPEQNMKNSKSCGZ-UHFFFAOYSA-N

> <FORMULA>
C12H27O2PS2

> <MOLECULAR_WEIGHT>
298.44

> <EXACT_MASS>
298.119009455

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.80323123541557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
O-butan-2-yl O-6-methylheptyl sulfanylphosphonothioate

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.611797706999999

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.35001787133175

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
81.51520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-6-methylheptyl O-sec-butyl sulfanylphosphonothioate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Phosphorodithioic acid, mixed O,O-bis(sec-Bu and isooctyl) esters

> <CAS>
113706-14-2

$$$$