Mrv1652305171803222D          

  7  6  0  0  0  0            999 V2000
    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    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 S   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
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM002956

> <DATABASE_NAME>
chemdb

> <SMILES>
COP(O)(=S)OC

> <INCHI_IDENTIFIER>
InChI=1S/C2H7O3PS/c1-4-6(3,7)5-2/h1-2H3,(H,3,7)

> <INCHI_KEY>
WWJJVKAEQGGYHJ-UHFFFAOYSA-N

> <FORMULA>
C2H7O3PS

> <MOLECULAR_WEIGHT>
142.114

> <EXACT_MASS>
141.985351292

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.844783762502907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethoxy(sulfanylidene)phosphinous acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.6256872069999999

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8595944005744904

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
31.607400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl thiophosphate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3996

> <NAME>
Dimethylthiophosphate

> <TYPES>
Organic Compound; Ester; Industrial/Workplace Toxin; Synthetic Compound

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