| CAS Number | 625366-55-4 |
| Catalog Number | AG019NUQ |
| Chemical Name | [(5-acetyl-3-cyano-6-methylpyridin-2-yl)thio]acetic acid |
| IUPAC Name | 2-(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanylacetic acid |
| InChI | InChI=1S/C11H10N2O3S/c1-6-9(7(2)14)3-8(4-12)11(13-6)17-5-10(15)16/h3H,5H2,1-2H3,(H,15,16) |
| InChI Key | VWDLFEVYYXMTPW-UHFFFAOYSA-N |
| MDL Number | MFCD03729886 |
| Molecular Formula | C11H10N2O3S |
| Molecular Weight | 250.2737 |
| SMILES | CC(C1=C(C)N=C(SCC(O)=O)C(C#N)=C1)=O |
| Synonyms | 2-[(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetic acid,
625366-55-4,
EN300-11862,
[(5-acetyl-3-cyano-6-methylpyridin-2-yl)thio]acetic acid,
SMR000153490,
AC1Q1JDO,
AC1M7XM1,
MLS000566369,
CHEMBL1336546,
HMS2167O15,
HMS3307M04,
ZINC3407331,
AKOS000117408,
MCULE-7060925495,
NE57780,
SR-01000062992,
SR-01000062992-1,
2-(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanylacetic acid,
CID2526136,
|
| Complexity | 363 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 250.041g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 250.272g/mol |
| Monoisotopic Mass | 250.041g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 116A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number