Mrv0541 05061311412D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033468

> <DATABASE_NAME>
chemdb

> <SMILES>
CSC1=C(C)OC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10OS/c1-5-4-7(9-3)6(2)8-5/h4H,1-3H3

> <INCHI_KEY>
DWAOFMNMQUXUGG-UHFFFAOYSA-N

> <FORMULA>
C7H10OS

> <MOLECULAR_WEIGHT>
142.219

> <EXACT_MASS>
142.045235632

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.005680381342565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dimethyl-3-(methylsulfanyl)furan

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.140831120666667

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1371559078794498

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
41.62970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dimethyl-3-(methylsulfanyl)furan

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,5-Dimethyl-3-(methylthio)furan

> <CAS>
63359-63-7

$$$$