Mrv0541 05061311412D          

  9  8  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.5230    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
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.1105    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
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019898

> <DATABASE_NAME>
foodb

> <SMILES>
CCCC(CC=O)SC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14OS/c1-3-4-7(9-2)5-6-8/h6-7H,3-5H2,1-2H3

> <INCHI_KEY>
VIVJHDGDCOQORO-UHFFFAOYSA-N

> <FORMULA>
C7H14OS

> <MOLECULAR_WEIGHT>
146.25

> <EXACT_MASS>
146.07653576

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.919838880685994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(methylsulfanyl)hexanal

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
1.95606945

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.549033705535415

> <JCHEM_PKA_STRONGEST_BASIC>
-6.969138372387152

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
42.3925

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(methylsulfanyl)hexanal

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019898

> <GENERIC_NAME>
3-(Methylthio)hexanal

$$$$