| CAS Number | 941378-49-0 |
| Catalog Number | AG019KOZ |
| Chemical Name | 2-{[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]sulfanyl}benzoic acid |
| IUPAC Name | 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid |
| InChI | InChI=1S/C11H10N2O3S/c1-7-12-10(13-16-7)6-17-9-5-3-2-4-8(9)11(14)15/h2-5H,6H2,1H3,(H,14,15) |
| InChI Key | IWSQNZYZCHJKLK-UHFFFAOYSA-N |
| MDL Number | MFCD09413160 |
| Molecular Formula | C11H10N2O3S |
| Molecular Weight | 250.2737 |
| SMILES | CC1ON=C(CSC2=C(C(O)=O)C=CC=C2)N=1 |
| Synonyms | 941378-49-0,
2-{[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]sulfanyl}benzoic acid,
2-{[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]thio}benzoic acid,
AC1Q2OYI,
CTK6C5768,
ZINC12505670,
AKOS009128858,
MCULE-6937236985,
NE56427,
EN300-27841,
Z235362621,
Benzoic acid, 2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]thio],
|
| Complexity | 277 |
| 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 | 102A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number