Mrv1572004191604432D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  5  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
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
M  CHG  3   1  -1   2  -1   4  -1
M  END
> <DATABASE_ID>
CHEM011551

> <DATABASE_NAME>
chemdb

> <SMILES>
[O-]P([O-])([S-])=S

> <INCHI_IDENTIFIER>
InChI=1S/H3O2PS2/c1-3(2,4)5/h(H3,1,2,4,5)/p-3

> <INCHI_KEY>
NAGJZTKCGNOGPW-UHFFFAOYSA-K

> <FORMULA>
O2PS2

> <MOLECULAR_WEIGHT>
127.09

> <EXACT_MASS>
126.909379326

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
9.023494927120279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfanidylphosphonothioate

> <JCHEM_LOGP>
0.6153467813333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.4496181891073245

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3580408482878195

> <JCHEM_POLAR_SURFACE_AREA>
46.12

> <JCHEM_REFRACTIVITY>
27.2686

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sulfanidylphosphonothioate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Zinc, bis(O,O-diisooctyl phosphorodithioato-.kappa.S,.kappa.S')-

> <CAS>
28629-66-5

> <SYNONYMS>
(O,O-diisooctyl) bis(dithiophosphate); Zinc, dithiophosphate bis(iso-octyl)

$$$$