Mrv1652306031608512D          

 11 10  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
M  CHG  1  10  -1
M  END
> <DATABASE_ID>
CHEM045136

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)OP([S-])(=S)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O2PS2/c1-5(2)7-9(10,11)8-6(3)4/h5-6H,1-4H3,(H,10,11)/p-1

> <INCHI_KEY>
SZXCCXFNQHQRGF-UHFFFAOYSA-M

> <FORMULA>
C6H14O2PS2

> <MOLECULAR_WEIGHT>
213.27

> <EXACT_MASS>
213.017832617

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.16264986788117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-bis(propan-2-yl) sulfanidylphosphonothioate

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.9180341853333336

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3489904387036225

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
56.8114

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-diisopropyl sulfanidylphosphonothioate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Bis-[N-C13-(branched and linear)-alykl]-ammonium O,O-dipropan-2-yl phosphorodithioate

$$$$