Mrv0541 02241210542D          

 15 14  0  0  0  0            999 V2000
   -3.6827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032795

> <DATABASE_NAME>
chemdb

> <SMILES>
C=CCOS(=O)(=O)OC\C=C\SCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O4S2/c1-3-6-12-15(10,11)13-7-5-9-14-8-4-2/h3-5,9H,1-2,6-8H2/b9-5+

> <INCHI_KEY>
LRKSHTQJEZSHGG-WEVVVXLNSA-N

> <FORMULA>
C9H14O4S2

> <MOLECULAR_WEIGHT>
250.335

> <EXACT_MASS>
250.033350316

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.57088908210055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
prop-2-en-1-yl (2E)-3-(prop-2-en-1-ylsulfanyl)prop-2-en-1-yl sulfate

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
2.2377470566666666

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
63.12180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-en-1-yl (2E)-3-(prop-2-en-1-ylsulfanyl)prop-2-en-1-yl sulfate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate

$$$$