Mrv0541 02241211272D          

  6  5  0  0  0  0            999 V2000
   -1.0724   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.0324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.0324    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
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB021545

> <DATABASE_NAME>
foodb

> <SMILES>
CC(S)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8OS/c1-3(5)4(2)6/h4,6H,1-2H3

> <INCHI_KEY>
XLMPYCGSRHSSSX-UHFFFAOYSA-N

> <FORMULA>
C4H8OS

> <MOLECULAR_WEIGHT>
104.171

> <EXACT_MASS>
104.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.004691584710338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-sulfanylbutan-2-one

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.9016094719999999

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.576511204990815

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.498788652634584

> <JCHEM_PKA_STRONGEST_BASIC>
-7.540291463179477

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
28.517900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-butanone, 3-mercapto-

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB021545

> <GENERIC_NAME>
3-Mercapto-2-butanone

$$$$