| CAS Number | 1094354-75-2 |
| Catalog Number | AG01A87R |
| Chemical Name | 5-phenyl-1-(2,2,2-trifluoroethyl)-1H-imidazole-2-thiol |
| IUPAC Name | 4-phenyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione |
| InChI | InChI=1S/C11H9F3N2S/c12-11(13,14)7-16-9(6-15-10(16)17)8-4-2-1-3-5-8/h1-6H,7H2,(H,15,17) |
| InChI Key | VGMDTVDXUFYCPS-UHFFFAOYSA-N |
| MDL Number | MFCD11182662 |
| Molecular Formula | C11H9F3N2S |
| Molecular Weight | 258.2628 |
| SMILES | FC(CN1C(C2=CC=CC=C2)=CN=C1S)(F)F |
| Synonyms | 5-phenyl-1-(2,2,2-trifluoroethyl)-1H-imidazole-2-thiol,
1094354-75-2,
AC1Q4K74,
CTK7B7131,
ZINC36903912,
AKOS005874906,
NE21033,
EN300-60953,
|
| Complexity | 332 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 258.044g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 258.262g/mol |
| Monoisotopic Mass | 258.044g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 47.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number