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>
FDB030512
> <DATABASE_NAME>
foodb
> <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
> <FOODB_ID>
FDB030512
> <GENERIC_NAME>
4-methyl-5-(β-hydroxyethyl)thiazole
$$$$