Mrv1652305261923532D          

  8  8  0  0  0  0            999 V2000
   -0.1467    2.3518    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
    0.5678    1.9393    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
    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
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027394

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3

> <INCHI_KEY>
WYJOVVXUZNRJQY-UHFFFAOYSA-N

> <FORMULA>
C6H6OS

> <MOLECULAR_WEIGHT>
126.176

> <EXACT_MASS>
126.013935504

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.717966707681217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(thiophen-2-yl)ethan-1-one

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.4437747076666667

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.958114479013645

> <JCHEM_PKA_STRONGEST_BASIC>
-7.809546142304336

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
33.3507

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetylthiophene

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Acetylthiophene

> <CAS>
88-15-3

$$$$