Mrv0541 05061308552D          

 16 17  0  0  0  0            999 V2000
   -1.8164    4.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    1.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039    2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838    3.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -0.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190    1.7926    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    1.0390    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004849

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(SSC2=C(C)OC(C)=C2)=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O2S2/c1-7-5-11(9(3)13-7)15-16-12-6-8(2)14-10(12)4/h5-6H,1-4H3

> <INCHI_KEY>
JDWCALSZHJBMIQ-UHFFFAOYSA-N

> <FORMULA>
C12H14O2S2

> <MOLECULAR_WEIGHT>
254.368

> <EXACT_MASS>
254.043521072

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.921115938325148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.652481283333333

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2453682466131646

> <JCHEM_POLAR_SURFACE_AREA>
26.28

> <JCHEM_REFRACTIVITY>
68.08579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran

> <JCHEM_VEBER_RULE>
1

> <NAME>
BIS(2,5-DIMETHYL-3-FURYL) DISULFIDE

> <CAS>
28588-73-0

> <SYNONYMS>
Bis(2,5-dimethyl-3-furanyl) disulfide

$$$$