Mrv0541 02241211462D          

  6  5  0  0  0  0            999 V2000
    0.3295   -0.8667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014337

> <DATABASE_NAME>
foodb

> <SMILES>
CCC(C)CS

> <INCHI_IDENTIFIER>
InChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
WGQKBCSACFQGQY-UHFFFAOYSA-N

> <FORMULA>
C5H12S

> <MOLECULAR_WEIGHT>
104.214

> <EXACT_MASS>
104.065971074

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.003946871426281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbutane-1-thiol

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.4216641683333333

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.175214186847338

> <JCHEM_PKA_STRONGEST_BASIC>
-9.568904545444745

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
32.6351

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-1-butanethiol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014337

> <GENERIC_NAME>
(±)-2-Methyl-1-butanethiol

$$$$