Mrv0541 05061308172D          

  8  7  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013816

> <DATABASE_NAME>
foodb

> <SMILES>
CCC(S)C(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12OS/c1-3-6(8)5(2)4-7/h4-6,8H,3H2,1-2H3

> <INCHI_KEY>
FSAGSGCELJTQFN-UHFFFAOYSA-N

> <FORMULA>
C6H12OS

> <MOLECULAR_WEIGHT>
132.224

> <EXACT_MASS>
132.060885696

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.83083473478515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-sulfanylpentanal

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
1.6674778533333332

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.705891125071336

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.980094782583532

> <JCHEM_PKA_STRONGEST_BASIC>
-7.038980706486868

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
37.715

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-sulfanylpentanal

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013816

> <GENERIC_NAME>
3-Mercapto-2-methylpentanal

$$$$