Mrv0541 05061305492D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    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
    1.2375   -0.7145    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
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003273

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)CS

> <INCHI_IDENTIFIER>
InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3

> <INCHI_KEY>
BDFAOUQQXJIZDG-UHFFFAOYSA-N

> <FORMULA>
C4H10S

> <MOLECULAR_WEIGHT>
90.187

> <EXACT_MASS>
90.05032101

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.062124742346505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropane-1-thiol

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.9770955033333335

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.177573287617454

> <JCHEM_PKA_STRONGEST_BASIC>
-9.568557334252404

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
28.034100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-1-propanethiol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB003273

> <GENERIC_NAME>
2-Methyl-1-propanethiol

$$$$