Mrv1652305271900002D          

  8  8  0  0  0  0            999 V2000
   -0.3297   -0.8227    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
    0.5678    1.9393    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    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    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
  5  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01445

> <DATABASE_NAME>
YMDB

> <SMILES>
CC1=CC=C(S1)C=O

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

> <INCHI_KEY>
VAUMDUIUEPIGHM-UHFFFAOYSA-N

> <FORMULA>
C6H6OS

> <MOLECULAR_WEIGHT>
126.176

> <EXACT_MASS>
126.013935504

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.819103600703176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methylthiophene-2-carbaldehyde

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
2.244490343

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.52031293885719

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
34.5882

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methylthiophene-2-carbaldehyde

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01445

> <GENERIC_NAME>
5-methyl-2-thiophenecarboxaldehyde

> <SYNONYMS>
2-Formyl-5-methylthiophene; 2-Thiophenecarboxaldehyde, 5-methyl-; 5-Methyl-2-carboxaldehyde-thiophene; 5-Methyl-2-formylthiophene; 5-Methyl-2-thiophencarboxaldehyde; 5-Methyl-2-thiophenecarbaldehyde; 5-Methylthiophene-2-aldehyde; 5-methylthiophene-2-carbaldehyde; 5-Methylthiophene-2-carboxaldehyde; Thiophen-2-carboxaldehyde, 5-methyl; thiophene, 2-Methyl, 5-formyl

$$$$