Mrv0541 10241205032D          

 12 12  0  0  0  0            999 V2000
    1.2375   -5.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -5.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -5.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -4.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -4.6848    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -6.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -7.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -7.9848    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  5  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB009186

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C1CCC(C)(S)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18OS/c1-7(2)8-4-5-10(3,12)6-9(8)11/h7-8,12H,4-6H2,1-3H3

> <INCHI_KEY>
LCFWUUYRTYROGC-UHFFFAOYSA-N

> <FORMULA>
C10H18OS

> <MOLECULAR_WEIGHT>
186.314

> <EXACT_MASS>
186.107835888

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.735877553596655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2-(propan-2-yl)-5-sulfanylcyclohexan-1-one

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.8563473729999993

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.725492123428687

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.896076929592907

> <JCHEM_PKA_STRONGEST_BASIC>
-7.441051791163531

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
54.2522

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropyl-5-methyl-5-sulfanylcyclohexan-1-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB009186

> <GENERIC_NAME>
(Z+E)-L-Mercapto-p-menthan-3-one

$$$$