Mrv1652306031609272D          

  6  5  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   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
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045571

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=S)SC

> <INCHI_IDENTIFIER>
InChI=1S/C3H6OS2/c1-4-3(5)6-2/h1-2H3

> <INCHI_KEY>
LABVNFAVENLDHB-UHFFFAOYSA-N

> <FORMULA>
C3H6OS2

> <MOLECULAR_WEIGHT>
122.2

> <EXACT_MASS>
121.986007161

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
11.99408861947962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methoxy(methylsulfanyl)methanethione

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
2.186338569

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.0513712298351665

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
33.323

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxy(methylsulfanyl)methanethione

> <JCHEM_VEBER_RULE>
1

> <NAME>
O,S-dimethyl carbonodithioate

> <CAS>
19708-81-7

$$$$