Mrv0541 05061311332D          

 10 10  0  0  0  0            999 V2000
   -0.1467    3.1768    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
    1.2352    0.6294    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
   -0.1467    2.3518    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
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019684

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)C(=O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O2S/c1-5(8)7(9)6-3-2-4-10-6/h2-4H,1H3

> <INCHI_KEY>
FDYDDUUWFJQMQC-UHFFFAOYSA-N

> <FORMULA>
C7H6O2S

> <MOLECULAR_WEIGHT>
154.186

> <EXACT_MASS>
154.008850126

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.860288147736387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(thiophen-2-yl)propane-1,2-dione

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.7329943753333334

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.87042942315849

> <JCHEM_PKA_STRONGEST_BASIC>
-8.65908052444557

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
38.6967

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(thiophen-2-yl)propane-1,2-dione

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019684

> <GENERIC_NAME>
1-(2-Thienyl)-1,2-propanedione

$$$$