Mrv0541 05061310462D          

 13 12  0  0  0  0            999 V2000
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB018454

> <DATABASE_NAME>
foodb

> <SMILES>
CCC(SS\C=C\C)S(=O)\C=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C9H16OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h4-5,7-9H,6H2,1-3H3/b7-4+,8-5-

> <INCHI_KEY>
ODTGLDLGRKWIAI-NIQPXEJBSA-N

> <FORMULA>
C9H16OS3

> <MOLECULAR_WEIGHT>
236.418

> <EXACT_MASS>
236.036327204

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.647671357449752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E)-1-({1-[(1Z)-prop-1-ene-1-sulfinyl]propyl}disulfanyl)prop-1-ene

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.7536873936666666

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.339761074904174

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
68.78520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-({1-[(1Z)-prop-1-ene-1-sulfinyl]propyl}disulfanyl)prop-1-ene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB018454

> <GENERIC_NAME>
1-Propenyl 1-(1-propenylsulfinyl)propyl disulfide

$$$$