Mrv1533007131513482D          

 11 11  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB007338

> <DATABASE_NAME>
foodb

> <SMILES>
CSC1=C(N=CC=N1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2S/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3

> <INCHI_KEY>
MUSIVZZZFRJWGI-UHFFFAOYSA-N

> <FORMULA>
C8H12N2S

> <MOLECULAR_WEIGHT>
168.26

> <EXACT_MASS>
168.072119568

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.43895695209302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(methylsulfanyl)-3-(propan-2-yl)pyrazine

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.1354679246666666

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.6513630521906844

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
48.6095

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropyl-3-(methylsulfanyl)pyrazine

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB007338

> <GENERIC_NAME>
2-Methylthio-3-isopropylpyrazine

$$$$