Mrv1652305261923552D          

 10 10  0  0  0  0            999 V2000
   -1.3721    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.6349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231   -0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523   -0.5621    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019955

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3

> <INCHI_KEY>
NOYVOSGVFSEKPR-UHFFFAOYSA-N

> <FORMULA>
C9H14S

> <MOLECULAR_WEIGHT>
154.272

> <EXACT_MASS>
154.081621138

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.761520225412518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-pentylthiophene

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.177823238333333

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
46.5471

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-pentylthiophene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019955

> <GENERIC_NAME>
2-Pentylthiophene

$$$$