
  Mrv0541 02231216352D          

  9  9  0  0  0  0            999 V2000
   -0.8843    0.8843    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
    0.5678    1.1143    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
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   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
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB32985

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CCO)SC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3

> <INCHI_KEY>
BKAWJIRCKVUVED-UHFFFAOYSA-N

> <FORMULA>
C6H9NOS

> <MOLECULAR_WEIGHT>
143.207

> <EXACT_MASS>
143.040484605

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.92331800771578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-methyl-1,3-thiazol-5-yl)ethan-1-ol

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.4171596229999998

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.619949149474245

> <JCHEM_PKA_STRONGEST_BASIC>
3.1150787325818534

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
37.323299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-5-thiazoleethanol

> <JCHEM_VEBER_RULE>
1

> <HMDB_ID>
HMDB32985

> <GENERIC_NAME>
5-(2-Hydroxyethyl)-4-methylthiazole

> <SYNONYMS>
2-(4-Methyl-1,3-thiazol-5-yl)ethanol; 2-(4-Methyl-5-thiazolyl)ethanol; 2-(4-METHYL-THIAZOL-5-YL)-ETHANOL; 2-(4-Methylthiazol-5-yl)ethanol; 2-(4-Methylthiazole-5-yl)ethanol; 4-Methyl-5-(2-hydroxyethyl)thiazole; 4-METHYL-5-(beta-HYDROXYETHYL)-THIAZOLE; 4-Methyl-5-(beta-hydroxyethyl)thiazole; 4-Methyl-5-hydroxethylthiazole; 4-Methyl-5-hydroxyethylthiazole; 4-Methyl-5-Thiazoleethanol; 4-Methyl-5-thiazoleethanol; 4-Methyl-5-thiazoleethanol, 9CI; 4-Methyl-5-thiazolethanol; 4-Methyl-5-thiazolylethanol; 4-Metyl-5-(beta-hydroxyethyl)thiazole; 5-(2-Hydroxyethyl)-4-methylthiazole (sulfurol); 5-(beta-Hydroxyethyl)-4-methylthiazole; 5-(Hydroxyethyl)-4-methylthiazole; FEMA 3204; Hemineurine; HET; MHT; MHT (van); Sulfurol; Thiamine breakdown product 4-methyl-5-thiazoleethanol- from; Thiamine thiazole; Thiazole, 5-(2-hydroxyethyl)-4-methyl; TZE

$$$$
