Mrv0541 05061309362D          

 17 17  0  0  0  0            999 V2000
   -5.0735    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876    4.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374    1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560    2.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896    3.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    2.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629    2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    3.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120    2.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    2.8322    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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  3  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  2  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016136

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCC(=O)C(CCC)SC1=C(C)OC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O2S/c1-4-6-8-12(15)14(7-5-2)17-13-9-10-16-11(13)3/h9-10,14H,4-8H2,1-3H3

> <INCHI_KEY>
PEYZZTQOVLTVHN-UHFFFAOYSA-N

> <FORMULA>
C14H22O2S

> <MOLECULAR_WEIGHT>
254.388

> <EXACT_MASS>
254.134050638

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.442347388872097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2-methylfuran-3-yl)sulfanyl]nonan-5-one

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.563073215

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.288994157787343

> <JCHEM_PKA_STRONGEST_BASIC>
-2.628799163855514

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
73.7111

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2-methylfuran-3-yl)sulfanyl]nonan-5-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016136

> <GENERIC_NAME>
4-[(2-Methyl-3-furanyl)thio]-5-nonanone

$$$$