Mrv0541 05061306052D          

  5  4  0  0  0  0            999 V2000
   -0.4125    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 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
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008381

> <DATABASE_NAME>
foodb

> <SMILES>
CSCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6OS/c1-5-3-2-4/h2H,3H2,1H3

> <INCHI_KEY>
NCNSBFDGXBKAKB-UHFFFAOYSA-N

> <FORMULA>
C3H6OS

> <MOLECULAR_WEIGHT>
90.144

> <EXACT_MASS>
90.013935504

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.285289427584601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylsulfanyl)acetaldehyde

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.2316126646666668

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.739835106213892

> <JCHEM_PKA_STRONGEST_BASIC>
-7.1860105364177524

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
24.198500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylsulfanyl)acetaldehyde

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008381

> <GENERIC_NAME>
(Methylthio)acetaldehyde

$$$$