Mrv0541 10241203442D          

 15 15  0  0  0  0            999 V2000
   -1.2670   -4.7437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9814   -5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -5.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -6.3938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5525   -5.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -6.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -7.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -7.6313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -7.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -8.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -8.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -8.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -8.8688    0.0000 O   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  6  0  0  0
  5  8  2  0  0  0  0
  4  9  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB016428

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@H]1CC[C@@H](C(=O)C1)C(C)(C)SC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2S/c1-8-5-6-10(11(14)7-8)12(3,4)15-9(2)13/h8,10H,5-7H2,1-4H3/t8-,10-/m0/s1

> <INCHI_KEY>
AMXPURQVAMENCC-WPRPVWTQSA-N

> <FORMULA>
C12H20O2S

> <MOLECULAR_WEIGHT>
228.351

> <EXACT_MASS>
228.118400574

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.94250508484747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5S)-2-[2-(acetylsulfanyl)propan-2-yl]-5-methylcyclohexan-1-one

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
2.619001199999999

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.02119369525864

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
63.797000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S)-2-[2-(acetylsulfanyl)propan-2-yl]-5-methylcyclohexan-1-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016428

> <GENERIC_NAME>
(S)-Menthone 8-thioacetate

$$$$