Mrv1533007131513562D          

  4  3  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   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
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029630

> <DATABASE_NAME>
foodb

> <SMILES>
SCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4OS/c3-1-2-4/h1,4H,2H2

> <INCHI_KEY>
FLJWVVUJGVNXMZ-UHFFFAOYSA-N

> <FORMULA>
C2H4OS

> <MOLECULAR_WEIGHT>
76.11

> <EXACT_MASS>
75.998285923

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
7.3049730557557915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-sulfanylacetaldehyde

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
-0.15539654533333325

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.87387658764914

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.6296443955175

> <JCHEM_PKA_STRONGEST_BASIC>
-7.180342438047477

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
19.5475

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfacet

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB029630

> <GENERIC_NAME>
mercaptoacetaldehyde

$$$$