Mrv1652304272018162D          

  8  8  0  0  0  0            999 V2000
   -1.9889   -0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490   -1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005393

> <DATABASE_NAME>
CDB

> <SMILES>
CC(C)C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NS/c1-5(2)6-7-3-4-8-6/h3-5H,1-2H3

> <INCHI_KEY>
BZFIPFGRXRRZSP-UHFFFAOYSA-N

> <FORMULA>
C6H9NS

> <MOLECULAR_WEIGHT>
127.21

> <EXACT_MASS>
127.045570468

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.926664717654655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(propan-2-yl)-1,3-thiazole

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.9986254523333336

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.361920874510574

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
34.9085

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005393

> <GENERIC_NAME>
Thiazole, 2-(1-methylethyl)-

$$$$