Mrv0541 02241212372D          

  9  8  0  0  0  0            999 V2000
    1.7143   -0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821    0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -0.2223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185    0.2070    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -1.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -0.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    0.1441    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
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  1  9  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB012190

> <DATABASE_NAME>
foodb

> <SMILES>
C=CCSS(=O)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2

> <INCHI_KEY>
JDLKFOPOAOFWQN-UHFFFAOYSA-N

> <FORMULA>
C6H10OS2

> <MOLECULAR_WEIGHT>
162.273

> <EXACT_MASS>
162.017306322

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.00941417288128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
2.0214

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.684360672307594

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.932599999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allicin

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012190

> <GENERIC_NAME>
Allicin

$$$$