Mrv1652305261923552D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008281

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)S

> <INCHI_IDENTIFIER>
InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3

> <INCHI_KEY>
KJRCEJOSASVSRA-UHFFFAOYSA-N

> <FORMULA>
C3H8S

> <MOLECULAR_WEIGHT>
76.161

> <EXACT_MASS>
76.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.075499828433689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-2-thiol

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.4023973423333334

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.122805485332867

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
23.506500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-propanethiol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008281

> <GENERIC_NAME>
2-Propanethiol

$$$$