| CAS Number | 462067-14-7 |
| Catalog Number | AG01A9KL |
| Chemical Name | 2-[(1-methyl-5-phenyl-1H-imidazol-2-yl)sulfanyl]acetic acid |
| IUPAC Name | 2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetic acid |
| InChI | InChI=1S/C12H12N2O2S/c1-14-10(9-5-3-2-4-6-9)7-13-12(14)17-8-11(15)16/h2-7H,8H2,1H3,(H,15,16) |
| InChI Key | DRJGSULCGDRPFL-UHFFFAOYSA-N |
| MDL Number | MFCD02595041 |
| Molecular Formula | C12H12N2O2S |
| Molecular Weight | 248.3009 |
| SMILES | CN1C(C2=CC=CC=C2)=CN=C1SCC(O)=O |
| Synonyms | 2-[(1-methyl-5-phenyl-1H-imidazol-2-yl)sulfanyl]acetic acid,
462067-14-7,
AC1Q3YKP,
Oprea1_140315,
ZINC36804038,
AKOS005877512,
MCULE-2961629733,
NE48468,
EN300-65340,
Z74715575,
|
| Complexity | 269 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 248.062g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 248.3g/mol |
| Monoisotopic Mass | 248.062g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 80.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number