Mrv0541 02241210052D          

 15 14  0  0  0  0            999 V2000
    0.7743    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -0.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497    1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    2.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090    1.4458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -0.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090    0.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752   -0.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752   -1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -2.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB018427

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC(=O)OCCC(S)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O2S/c1-3-5-6-8-12(13)14-10-9-11(15)7-4-2/h11,15H,3-10H2,1-2H3

> <INCHI_KEY>
KVXKOWZLYWBURN-UHFFFAOYSA-N

> <FORMULA>
C12H24O2S

> <MOLECULAR_WEIGHT>
232.383

> <EXACT_MASS>
232.149700702

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.33980329768398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-sulfanylhexyl hexanoate

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
3.8579054269999995

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.046145108005677

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032807152409597

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
66.622

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-sulfanylhexyl hexanoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB018427

> <GENERIC_NAME>
3-Mercaptohexyl hexanoate

$$$$