Mrv1652305261923592D          

  6  6  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
    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    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   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  2  2  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01620

> <DATABASE_NAME>
YMDB

> <SMILES>
CC1=CSC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3

> <INCHI_KEY>
QMHIMXFNBOYPND-UHFFFAOYSA-N

> <FORMULA>
C4H5NS

> <MOLECULAR_WEIGHT>
99.154

> <EXACT_MASS>
99.014269855

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
10.097993412197646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-1,3-thiazole

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
0.7634087653333332

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.7448048933907576

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
25.8579

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylthiazole

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01620

> <GENERIC_NAME>
4-Methylthiazole

> <SYNONYMS>
4-Methyl-1,3-thiazole; 4-Methyl-5-(2-hydroxyethyl)-thiazole; 4-Methyl-5-(2'-hydroxyethyl)-thiazole; 5-(2-Hydroxyethyl)-4-methylthiazole; Thiazole, 4-methyl-

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