Mrv0541 05061309362D          

 15 15  0  0  0  0            999 V2000
   -4.2241    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    2.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    1.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    2.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    0.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    1.6087    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016153

> <DATABASE_NAME>
foodb

> <SMILES>
CCCC(=O)C(CC)SC1=C(C)OC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O2S/c1-4-6-10(13)11(5-2)15-12-7-8-14-9(12)3/h7-8,11H,4-6H2,1-3H3

> <INCHI_KEY>
GFRRQSASJZMMJC-UHFFFAOYSA-N

> <FORMULA>
C12H18O2S

> <MOLECULAR_WEIGHT>
226.335

> <EXACT_MASS>
226.10275051

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.47704360733633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.6739358849999997

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.44030720287767

> <JCHEM_PKA_STRONGEST_BASIC>
-2.628744236368602

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
64.5091

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016153

> <GENERIC_NAME>
3-[(2-Methyl-3-furanyl)thio]-4-heptanone

$$$$