Mrv0541 02241221232D          

 11 12  0  0  0  0            999 V2000
    0.1154   -1.5842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -1.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227   -0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821   -0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5977    0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517   -1.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184   -0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704   -1.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -2.0830    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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005524

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCC2CC1SC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18S/c1-7-4-5-8-6-9(7)11-10(8,2)3/h7-9H,4-6H2,1-3H3

> <INCHI_KEY>
FAXNZPOZWCWYBD-UHFFFAOYSA-N

> <FORMULA>
C10H18S

> <MOLECULAR_WEIGHT>
170.315

> <EXACT_MASS>
170.112921266

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.34526746824794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,7,7-trimethyl-6-thiabicyclo[3.2.1]octane

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.0129560093333327

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
51.8195

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,7,7-trimethyl-6-thiabicyclo[3.2.1]octane

> <JCHEM_VEBER_RULE>
1

> <NAME>
(+/-)-2,8-EPITHIO-CIS-P-MENTHANE

> <CAS>
68398-18-5

$$$$