Mrv1533005141521442D          

  4  3  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
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   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  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB030852

> <DATABASE_NAME>
foodb

> <SMILES>
CCSO

> <INCHI_IDENTIFIER>
InChI=1S/C2H6OS/c1-2-4-3/h3H,2H2,1H3

> <INCHI_KEY>
HRKZEUPYFXLVQW-UHFFFAOYSA-N

> <FORMULA>
C2H6OS

> <MOLECULAR_WEIGHT>
78.13

> <EXACT_MASS>
78.013935987

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
8.133128607766764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethane-SO-thioperoxol

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
0.7825103459999998

> <ALOGPS_LOGS>
0.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.967679711841658

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2503368940404593

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
20.858999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethane-SO-thioperoxol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB030852

> <GENERIC_NAME>
ethylsulfenate

$$$$