Mrv1572004191601192D          

  7  6  0  0  0  0            999 V2000
    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
    1.6500    0.0000    0.0000 Cl  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
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  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
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004382

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H6ClO2PS/c1-4-6(3,7)5-2/h1-2H3

> <INCHI_KEY>
XFBJRFNXPUCPKU-UHFFFAOYSA-N

> <FORMULA>
C2H6ClO2PS

> <MOLECULAR_WEIGHT>
160.55

> <EXACT_MASS>
159.9514653

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
13.022080517289064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
O,O-dimethyl chlorophosphonothioate

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.3910835186666664

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
35.1791

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-dimethyl chlorophosphonothioate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Dimethyl chlorothiophosphate

> <CAS>
2524-03-0

> <SYNONYMS>
Dimethyl phosphorochloridothioate; O,O-Dimethyl chlorothiophosphate; O,O-dimethyl phosphorochloridothioate; Phosphorochloridothioic acid, O,O-dimethyl ester

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