Mrv0541 05061306262D          

 14 15  0  0  0  0            999 V2000
   -3.4432    6.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765    3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216    4.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    8.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015    3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    8.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890    5.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717    6.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890    4.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180    7.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237    7.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    4.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    6.0730    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    6.8980    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005785

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(SSCC2=CC=CO2)C=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O2S2/c1-8-10(4-6-11-8)14-13-7-9-3-2-5-12-9/h2-6H,7H2,1H3

> <INCHI_KEY>
FVCZDGBJCOHRKY-UHFFFAOYSA-N

> <FORMULA>
C10H10O2S2

> <MOLECULAR_WEIGHT>
226.315

> <EXACT_MASS>
226.012220944

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.05882031060648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(furan-2-ylmethyl)disulfanyl]-2-methylfuran

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
2.832001212333333

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7579969641587985

> <JCHEM_POLAR_SURFACE_AREA>
26.28

> <JCHEM_REFRACTIVITY>
59.5529

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(furan-2-ylmethyl)disulfanyl]-2-methylfuran

> <JCHEM_VEBER_RULE>
1

> <NAME>
FURFURYL 2-METHYL-3-FURYL DISULFIDE

> <CAS>
109537-55-5

$$$$