Mrv0541 02241217122D          

 16 18  0  0  0  0            999 V2000
    0.1233   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -0.3295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010   -1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260   -1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260    0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385    1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135    1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1 16  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 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017379

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C1CCC2(C)C3CCC(=C)C(S3)C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H24S/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(16-12)13(11)15/h9,11-14H,3,5-8H2,1-2,4H3

> <INCHI_KEY>
HVLGGQYBXOJMLO-UHFFFAOYSA-N

> <FORMULA>
C15H24S

> <MOLECULAR_WEIGHT>
236.416

> <EXACT_MASS>
236.159871458

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.367111442779198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-8-methylidene-5-(propan-2-yl)-11-thiatricyclo[5.3.1.0²,⁶]undecane

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
4.386842250666666

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
72.12230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-isopropyl-2-methyl-8-methylidene-11-thiatricyclo[5.3.1.0²,⁶]undecane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB017379

> <GENERIC_NAME>
Mintsulfide

$$$$