Mrv0541 05061309092D          

 16 17  0  0  0  0            999 V2000
    2.8684    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    0.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309   -0.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309    2.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684    1.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559   -0.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    0.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    2.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614    1.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684    0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614    0.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531    0.7538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
  9 14  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015361

> <DATABASE_NAME>
foodb

> <SMILES>
C\C1=C\CC(C)(C)\C=C/CC2(C)SC2CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24S/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8-

> <INCHI_KEY>
RNAZTWUZAUOIKC-QZFXXANLSA-N

> <FORMULA>
C15H24S

> <MOLECULAR_WEIGHT>
236.416

> <EXACT_MASS>
236.159871458

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.50413123708112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z,7Z)-1,5,5,8-tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
4.4796841113333326

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
76.5112

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,7Z)-1,5,5,8-tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015361

> <GENERIC_NAME>
1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene

$$$$