Mrv1652302102020352D          

  7  7  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
    0.1553   -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
    0.5678    1.1143    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
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01443

> <DATABASE_NAME>
YMDB

> <SMILES>
CC1=C(S)C=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6OS/c1-4-5(7)2-3-6-4/h2-3,7H,1H3

> <INCHI_KEY>
RUYNUXHHUVUINQ-UHFFFAOYSA-N

> <FORMULA>
C5H6OS

> <MOLECULAR_WEIGHT>
114.166

> <EXACT_MASS>
114.013935504

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
11.7211174810316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylfuran-3-thiol

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.4062598389999998

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.381943762493814

> <JCHEM_PKA_STRONGEST_BASIC>
-2.78607809311366

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
31.7309

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-furanthiol

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01443

> <GENERIC_NAME>
2-methyl-3-furanthiol

> <SYNONYMS>
2-methyl-3-mercaptofuran; 2-methyl-3-sulfanylfuran; 2-methyl, 3-furanethiol; 2-methylfuran-3-thiol; 3-Furanthiol, 2-methyl-; Furan-3-thiol, 2-methyl

$$$$