Mrv0541 02241220532D          

  7  6  0  0  0  0            999 V2000
    3.9039   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB007856

> <DATABASE_NAME>
foodb

> <SMILES>
CCCSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12S/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3

> <INCHI_KEY>
JMLIYQJQKZYHDQ-UHFFFAOYSA-N

> <FORMULA>
C6H12S

> <MOLECULAR_WEIGHT>
116.224

> <EXACT_MASS>
116.065971074

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.724334257241779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.626603746

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
37.4254

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB007856

> <GENERIC_NAME>
Allylpropyl sulfide

$$$$