| CAS Number | 123792-40-5 |
| Catalog Number | AG019U4W(AGN-PC-0WO81B) |
| Chemical Name | 5-Bromo-2-[(1,1-dimethylethyl)thio]pyridine
|
| IUPAC Name | 5-bromo-2-tert-butylsulfanylpyridine |
| InChI | InChI=1S/C9H12BrNS/c1-9(2,3)12-8-5-4-7(10)6-11-8/h4-6H,1-3H3 |
| InChI Key | MTOBPQULIUQTEF-UHFFFAOYSA-N |
| MDL Number | MFCD14652070 |
| Molecular Formula | C9H12BrNS |
| Molecular Weight | 246.1673 |
| SMILES | c1c(ncc(c1)Br)SC(C)(C)C |
| Synonyms | 5-bromo-2-(tert-butylsulfanyl)pyridine,
123792-40-5,
ZINC42389138,
AKOS010633113,
MCULE-4238598638,
NE20527,
Z1398474346,
|
| Complexity | 144 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 244.987g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 246.166g/mol |
| Monoisotopic Mass | 244.987g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 38.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
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Certificate of Analysis
Lot Number