Mrv0541 02241212372D          

  8  7  0  0  0  0            999 V2000
   -4.0220    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    1.2375    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB012110

> <DATABASE_NAME>
foodb

> <SMILES>
CCCSSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3

> <INCHI_KEY>
FCSSPCOFDUKHPV-UHFFFAOYSA-N

> <FORMULA>
C6H12S2

> <MOLECULAR_WEIGHT>
148.289

> <EXACT_MASS>
148.038041764

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.306052466526598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.909187369666667

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
45.5269

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allyl propyl disulfide

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012110

> <GENERIC_NAME>
2-Propenyl propyl disulfide

$$$$