Mrv0541 05061311372D          

 12 12  0  0  0  0            999 V2000
   -0.6865   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590   -0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121   -1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -1.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -2.3603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033377

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NS/c1-4-5-6-7-10-8(2)11-9(3)12-10/h4-7H2,1-3H3

> <INCHI_KEY>
ZJMMSQRLEOPYKC-UHFFFAOYSA-N

> <FORMULA>
C10H17NS

> <MOLECULAR_WEIGHT>
183.314

> <EXACT_MASS>
183.108170239

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.448969670723507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dimethyl-5-pentyl-1,3-thiazole

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
3.3106089653333326

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.8874603725425567

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
53.6819

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethyl-5-pentyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,4-Dimethyl-5-pentylthiazole

> <CAS>
96693-91-3

$$$$