Mrv0541 05061311372D          

 11 11  0  0  0  0            999 V2000
   -0.6865    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916    2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    2.0293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    3.1853    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033392

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC1=NC=C(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NS/c1-3-4-5-6-9-10-7-8(2)11-9/h7H,3-6H2,1-2H3

> <INCHI_KEY>
NEZJGDWWXKETPZ-UHFFFAOYSA-N

> <FORMULA>
C9H15NS

> <MOLECULAR_WEIGHT>
169.287

> <EXACT_MASS>
169.092520175

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.414853884236653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2-pentyl-1,3-thiazole

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.4352059783333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.011674482995693

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
49.193299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-2-pentyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

> <NAME>
5-Methyl-2-pentylthiazole

> <CAS>
86290-21-3

$$$$