Mrv1652305271900082D          

  8  7  0  0  0  0            999 V2000
    0.0410    2.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244    2.6220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    2.4085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    2.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    2.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849    3.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392    1.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB012196

> <DATABASE_NAME>
foodb

> <SMILES>
C=CCSSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2

> <INCHI_KEY>
PFRGXCVKLLPLIP-UHFFFAOYSA-N

> <FORMULA>
C6H10S2

> <MOLECULAR_WEIGHT>
146.274

> <EXACT_MASS>
146.0223917

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
16.396070092553337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(prop-2-en-1-yldisulfanyl)prop-1-ene

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.761106843333333

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
45.417

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
garlicin

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012196

> <GENERIC_NAME>
Di-2-propenyl disulfide, 9CI

$$$$