Mrv1572004251606252D          

  8  8  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
    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
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009624

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(O)C(C)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8OS/c1-4-3-8-5(2)6(4)7/h3,7H,1-2H3

> <INCHI_KEY>
HQAKWHSNHXGQPA-UHFFFAOYSA-N

> <FORMULA>
C6H8OS

> <MOLECULAR_WEIGHT>
128.19

> <EXACT_MASS>
128.029586052

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.646116101246779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dimethylthiophen-3-ol

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.609404646

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.49967899827352

> <JCHEM_PKA_STRONGEST_BASIC>
-6.164855094049547

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
35.2422

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethylthiophen-3-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Thiophene-3-ol, 2,4-dimethyl-

> <CAS>
121144-97-6

$$$$