Mrv0541 02241218142D          

  7  6  0  0  0  0            999 V2000
   -0.7151   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019959

> <DATABASE_NAME>
foodb

> <SMILES>
CCCS\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12S/c1-3-5-7-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+

> <INCHI_KEY>
RKVNNVDQIVWRNA-HWKANZROSA-N

> <FORMULA>
C6H12S

> <MOLECULAR_WEIGHT>
116.224

> <EXACT_MASS>
116.065971074

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.468685946481408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1-(propylsulfanyl)prop-1-ene

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
2.502402425666667

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
37.8202

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-(propylsulfanyl)prop-1-ene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019959

> <GENERIC_NAME>
1-Propenyl propyl sulfide

$$$$