Mrv1652304152023112D          

  9  9  0  0  0  0            999 V2000
    1.9078   -0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627    0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -0.6667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    0.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427   -0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777    1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232   -0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101    0.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -0.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  5  1  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  2  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003445

> <DATABASE_NAME>
M2MDB

> <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_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.923318009148648

> <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>
3.1150787325803235

> <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

> <MET_ID>
ECMDB23055

> <GENERIC_NAME>
4-methyl-5-(2-hydroxyethyl)thiazole

$$$$