Mrv1652304272018162D          

  8  8  0  0  0  0            999 V2000
    1.5268    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -1.4521    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
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    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  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005392

> <DATABASE_NAME>
CDB

> <SMILES>
CC1=C(C)C(C)=NS1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NS/c1-4-5(2)7-8-6(4)3/h1-3H3

> <INCHI_KEY>
GGRRWFKQGMXXQS-UHFFFAOYSA-N

> <FORMULA>
C6H9NS

> <MOLECULAR_WEIGHT>
127.21

> <EXACT_MASS>
127.045570468

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.171936794045031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl-1,2-thiazole

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.233511645666667

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.6920350881212904

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
36.688

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl-1,2-thiazole

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005392

> <GENERIC_NAME>
3,4,5-Trimethylisothiazole

$$$$