Mrv0541 05061309372D          

  9  9  0  0  0  0            999 V2000
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016172

> <DATABASE_NAME>
foodb

> <SMILES>
CCC1SC(C)C(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NS/c1-4-7-8-5(2)6(3)9-7/h6-7H,4H2,1-3H3

> <INCHI_KEY>
CSACPVARWHDAET-UHFFFAOYSA-N

> <FORMULA>
C7H13NS

> <MOLECULAR_WEIGHT>
143.25

> <EXACT_MASS>
143.076870111

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.650095869424028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
1.9418994156666671

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.235008777636064

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
42.5153

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.15e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016172

> <GENERIC_NAME>
2-Ethyl-2,5-dihydro-4,5-dimethylthiazole

$$$$