| CAS Number | 1017046-67-1 |
| Catalog Number | AG01A8HJ |
| Chemical Name | 3-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}benzoic acid |
| IUPAC Name | 3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid |
| InChI | InChI=1S/C12H12N2O2S/c1-14-6-5-13-12(14)17-8-9-3-2-4-10(7-9)11(15)16/h2-7H,8H2,1H3,(H,15,16) |
| InChI Key | VHYNJMKIKLDOAF-UHFFFAOYSA-N |
| MDL Number | MFCD09941376 |
| Molecular Formula | C12H12N2O2S |
| Molecular Weight | 248.3009 |
| SMILES | CN1C(SCC2=CC(C(O)=O)=CC=C2)=NC=C1 |
| Synonyms | 3-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}benzoic acid,
1017046-67-1,
AC1Q3YZV,
ZINC19485330,
AKOS000182665,
MCULE-8295519938,
NE38247,
EN300-61626,
Z51094869,
3-([(1-methyl-1h-imidazol-2-yl)sulfanyl]methyl)benzoic acid,
|
| Complexity | 275 |
| 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 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number