| CAS Number | 1118787-26-0 |
| Catalog Number | AG019URP |
| Chemical Name | 2-{[(2-Nitrophenyl)methyl]sulfanyl}-5-(trifluoromethyl)pyridine |
| IUPAC Name | 2-[(2-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine |
| InChI | InChI=1S/C13H9F3N2O2S/c14-13(15,16)10-5-6-12(17-7-10)21-8-9-3-1-2-4-11(9)18(19)20/h1-7H,8H2 |
| InChI Key | NSXOGDSLFIUHKQ-UHFFFAOYSA-N |
| MDL Number | MFCD11857928 |
| Molecular Formula | C13H9F3N2O2S |
| Molecular Weight | 314.2830 |
| SMILES | [O-][N+](C1=C(CSC2=NC=C(C(F)(F)F)C=C2)C=CC=C1)=O |
| Synonyms | 2-{[(2-nitrophenyl)methyl]sulfanyl}-5-(trifluoromethyl)pyridine,
1118787-26-0,
AC1Q1WYY,
CTK5I3925,
ZINC32628374,
AKOS008008819,
MCULE-1158554397,
NE38261,
EN300-42622,
AB00999677-01,
2-([(2-nitrophenyl)methyl]sulfanyl)-5-(trifluoromethyl)pyridine,
|
| Complexity | 362 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 314.034g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 314.282g/mol |
| Monoisotopic Mass | 314.034g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 84A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
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Certificate of Analysis
Lot Number