Mrv0541 10241203512D          

 12 12  0  0  0  0            999 V2000
   -3.0469   -2.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -3.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -3.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -4.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -3.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -3.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -4.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -5.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -5.5313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614   -5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -5.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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  7  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016426

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CCC(C(=O)C1)C(C)(C)S

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

> <INCHI_KEY>
RVOKNSFEAOYULQ-UHFFFAOYSA-N

> <FORMULA>
C10H18OS

> <MOLECULAR_WEIGHT>
186.314

> <EXACT_MASS>
186.107835888

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.670595629042957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
2.7783936429999994

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.896284933109355

> <JCHEM_PKA_STRONGEST_BASIC>
-7.441100563530373

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
54.3292

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016426

> <GENERIC_NAME>
8-Mercapto-p-menthan-3-one

$$$$