Mrv0541 05061306372D          

 11 10  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    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
    1.2375    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
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    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
    5.5243    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026993

> <DATABASE_NAME>
chemdb

> <SMILES>
CS(=O)C\C=C\SSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C7H12OS3/c1-3-5-9-10-6-4-7-11(2)8/h3-4,6H,1,5,7H2,2H3/b6-4+

> <INCHI_KEY>
FPQGSXSLZNUUFB-GQCTYLIASA-N

> <FORMULA>
C7H12OS3

> <MOLECULAR_WEIGHT>
208.365

> <EXACT_MASS>
208.005027076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.788299088987575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(1E)-3-methanesulfinylprop-1-en-1-yl]disulfanyl}prop-1-ene

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
0.774942465333333

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.014509430847873

> <JCHEM_PKA_STRONGEST_BASIC>
-6.407684429277974

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
59.8688

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1E)-3-methanesulfinylprop-1-en-1-yl]disulfanyl}prop-1-ene

> <JCHEM_VEBER_RULE>
1

> <NAME>
(Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfide

> <CAS>
104324-40-5

$$$$