Mrv0541 02241208532D          

  9  9  0  0  0  0            999 V2000
   -0.6542    1.0098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -0.2629    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071    0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195    0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016135

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3

> <INCHI_KEY>
MHJSWOZJMPIGJQ-UHFFFAOYSA-N

> <FORMULA>
C7H11NS

> <MOLECULAR_WEIGHT>
141.234

> <EXACT_MASS>
141.061220047

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.76280669748983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.443194117333333

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.3412978602391545

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
39.509499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(sec-butyl)thiazole

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016135

> <GENERIC_NAME>
2-(1-Methylpropyl)thiazole

$$$$