| CAS Number | 1014623-05-2 |
| Catalog Number | AG01AI36 |
| Chemical Name | 6-(5-methylfuran-2-yl)-2-sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile |
| IUPAC Name | 6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile |
| InChI | InChI=1S/C12H7F3N2OS/c1-6-2-3-10(18-6)9-4-8(12(13,14)15)7(5-16)11(19)17-9/h2-4H,1H3,(H,17,19) |
| InChI Key | JYJXZGZPCUSQMH-UHFFFAOYSA-N |
| MDL Number | MFCD13813389 |
| Molecular Formula | C12H7F3N2OS |
| Molecular Weight | 284.257 |
| SMILES | CC1OC(C2=NC(S)=C(C#N)C(C(F)(F)F)=C2)=CC=1 |
| Synonyms | 6-(5-methylfuran-2-yl)-2-sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile,
1014623-05-2,
EN300-76597,
6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile,
RSCBB000422,
RSC003790,
ZINC59606759,
AKOS004114957,
MCULE-8154224888,
NE31333,
Z1262246105,
6-(5-Methyl-2-furyl)-4-(trifluoromethyl)-2-thioxo-1,2-dihydropyridine-3-carbonitrile,
|
| Complexity | 527 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 284.023g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 284.256g/mol |
| Monoisotopic Mass | 284.023g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 81A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number