Mrv0541 02241209572D          

  8  7  0  0  0  0            999 V2000
   -1.7734   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.2055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    0.2055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021327

> <DATABASE_NAME>
foodb

> <SMILES>
CCCSS\C=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3,5H,4,6H2,1-2H3/b5-3-

> <INCHI_KEY>
AAPBYIVJOWCMGH-HYXAFXHYSA-N

> <FORMULA>
C6H12S2

> <MOLECULAR_WEIGHT>
148.289

> <EXACT_MASS>
148.038041764

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.771776355633158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
2.9408935093333337

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
45.767700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-1-(propyldisulfanyl)prop-1-ene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB021327

> <GENERIC_NAME>
1-Propenyl propyl disulfide

$$$$