Thiamine
Representations & DB's id
| ||
| ChEBI: | CHEBI:18385 | |
|---|---|---|
| ChEMBL: | CHEMBL1547 | |
| PubChem: | 1130 | |
| IUPAC: | 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol | |
| Standard InChI: | InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 | |
| Standard InChI Key: | JZRWCGZRTZMZEH-UHFFFAOYSA-N | |
| SMILES: | OCCc1sc[n+](c1C)Cc1cnc([nH]c1=N)C | |
Molecular propeties
| ||
| AlogP: | 0.61 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 2 | |
| Molecular Weight: | 265.11 | |
| Topological polar surface area: | 104 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.417 | |
| Number of carbons: | 12 | |