| CAS Number | 854357-41-8 |
| Catalog Number | AG019OCE |
| Chemical Name | 2-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfanyl}benzoic acid |
| IUPAC Name | 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoic acid |
| InChI | InChI=1S/C12H11NO3S/c1-8-6-9(13-16-8)7-17-11-5-3-2-4-10(11)12(14)15/h2-6H,7H2,1H3,(H,14,15) |
| InChI Key | ABHVAMDKSLWIAS-UHFFFAOYSA-N |
| MDL Number | MFCD06655907 |
| Molecular Formula | C12H11NO3S |
| Molecular Weight | 249.2856 |
| SMILES | CC1ON=C(CSC2=C(C(O)=O)C=CC=C2)C=1 |
| Synonyms | 2-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfanyl}benzoic acid,
854357-41-8,
2-{[(5-methylisoxazol-3-yl)methyl]thio}benzoic acid,
AC1NLQPO,
AC1Q2IPK,
CTK6C5647,
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoic Acid,
ZINC4206688,
AKOS009013496,
MCULE-4037129945,
EN300-13526,
Z90660991,
CID4962489,
Benzoic acid, 2-[[(5-methyl-3-isoxazolyl)methyl]thio],
|
| Complexity | 275 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 249.046g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 249.284g/mol |
| Monoisotopic Mass | 249.046g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 88.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number