| CAS Number | 1146290-22-3 |
| Catalog Number | AG019UYZ |
| Chemical Name | 3-[2-(Methylsulfanyl)-1H-imidazol-1-yl]benzoic acid |
| IUPAC Name | 3-(2-methylsulfanylimidazol-1-yl)benzoic acid |
| InChI | InChI=1S/C11H10N2O2S/c1-16-11-12-5-6-13(11)9-4-2-3-8(7-9)10(14)15/h2-7H,1H3,(H,14,15) |
| InChI Key | HJYFTERKJKJIDX-UHFFFAOYSA-N |
| MDL Number | MFCD11858039 |
| Molecular Formula | C11H10N2O2S |
| Molecular Weight | 234.2743 |
| SMILES | CSC1N(C2=CC(C(O)=O)=CC=C2)C=CN=1 |
| Synonyms | 3-[2-(methylsulfanyl)-1H-imidazol-1-yl]benzoic acid,
1146290-22-3,
AC1Q4H5I,
CTK7B5466,
ZINC32625200,
AKOS023818894,
MCULE-1909641203,
NE48390,
EN300-43259,
Z1250083007,
|
| Complexity | 262 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 234.046g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 234.273g/mol |
| Monoisotopic Mass | 234.046g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 80.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number