Mrv0541 05061309362D          

 14 14  0  0  0  0            999 V2000
   -2.6776    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    3.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210    3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    4.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484    2.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    3.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810    3.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    3.8528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803    2.6153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016148

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O2S/c1-7(2)5-11(12)14-10-6-8(3)13-9(10)4/h6-7H,5H2,1-4H3

> <INCHI_KEY>
XFNLWIPNTYNNJX-UHFFFAOYSA-N

> <FORMULA>
C11H16O2S

> <MOLECULAR_WEIGHT>
212.309

> <EXACT_MASS>
212.087100446

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.921246057397724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2,5-dimethylfuran-3-yl)sulfanyl]-3-methylbutan-1-one

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.026553076

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7013771279023824

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
60.223000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2,5-dimethylfuran-3-yl)sulfanyl]-3-methylbutan-1-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016148

> <GENERIC_NAME>
S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate

$$$$