| CAS Number | 941117-68-6 |
| Catalog Number | AG01E3KQ |
| Chemical Name | 2-TERT-BUTYL-6-METHYL-4-SULFANYLIDENE-1,4-DIHYDROPYRIMIDINE-5-CARBOXYLIC ACID |
| IUPAC Name | 2-tert-butyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylic acid |
| InChI | InChI=1S/C10H14N2O2S/c1-5-6(8(13)14)7(15)12-9(11-5)10(2,3)4/h1-4H3,(H,13,14)(H,11,12,15) |
| InChI Key | YZKGQBXEDVCEAX-UHFFFAOYSA-N |
| MDL Number | MFCD26143747 |
| Molecular Formula | C10H14N2O2S |
| Molecular Weight | 226.2954 |
| SMILES | CC1=C(C(O)=O)C(=S)N=C(C(C)(C)C)N1 |
| Synonyms | 2-tert-butyl-4-mercapto-6-methylpyrimidine-5-carboxylic acid,
AC1Q2DKG,
CTK7I6187,
ZINC15513673,
AKOS033871282,
MCULE-6237747361,
NE32617,
EN300-28443,
AB00990360-01,
Z235348071,
2-tert-butyl-4-methyl-6-sulfanylpyrimidine-5-carboxylic acid,
2-tert-butyl-4-methyl-6-sulfanylidene-1,6-dihydropyrimidine-5-carboxylic acid,
2-tert-butyl-6-methyl-4-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid,
941117-68-6,
|
| Complexity | 389 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 226.078g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 226.294g/mol |
| Monoisotopic Mass | 226.078g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 93.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number