Mrv0541 05061312192D          

  6  5  0  0  0  0            999 V2000
    2.4750   -1.4289    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    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  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020879

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)CCS

> <INCHI_IDENTIFIER>
InChI=1S/C4H8OS/c1-4(5)2-3-6/h6H,2-3H2,1H3

> <INCHI_KEY>
LBFXPJUFQGXMJY-UHFFFAOYSA-N

> <FORMULA>
C4H8OS

> <MOLECULAR_WEIGHT>
104.171

> <EXACT_MASS>
104.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.256945147132173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-sulfanylbutan-2-one

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.7774138946666664

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.73850031624613

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.134874394826184

> <JCHEM_PKA_STRONGEST_BASIC>
-7.289205205879888

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
28.625000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-sulfanylbutan-2-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB020879

> <GENERIC_NAME>
4-Mercapto-2-butanone

$$$$