Mrv0541 05061306272D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB009547

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC(C)S

> <INCHI_IDENTIFIER>
InChI=1S/C7H16S/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3

> <INCHI_KEY>
DAZNOIJJVKASGS-UHFFFAOYSA-N

> <FORMULA>
C7H16S

> <MOLECULAR_WEIGHT>
132.267

> <EXACT_MASS>
132.097271202

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.055787586829474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptane-2-thiol

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.2586257323333325

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.09470825529268

> <JCHEM_PKA_STRONGEST_BASIC>
-9.665458664649453

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
41.8335

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptane-2-thiol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB009547

> <GENERIC_NAME>
2-Heptanethiol

$$$$