| CAS Number | 250266-79-6 |
| Catalog Number | AG00BJWD(AGN-PC-00D0A6) |
| Chemical Name | 4-(PYRIDIN-2-YLDISULFANYL)BUTANOIC ACID |
| IUPAC Name | 4-(pyridin-2-yldisulfanyl)butanoic acid |
| InChI | InChI=1S/C9H11NO2S2/c11-9(12)5-3-7-13-14-8-4-1-2-6-10-8/h1-2,4,6H,3,5,7H2,(H,11,12) |
| InChI Key | SLMVEZKWNOGJPD-UHFFFAOYSA-N |
| MDL Number | MFCD25961520 |
| Molecular Formula | C9H11NO2S2 |
| Molecular Weight | 229.3191 |
| SMILES | N1=C(C=CC=C1)SSCCCC(=O)O |
| Synonyms | 4-(2-pyridyldithio)butanoic acid,
250266-79-6,
4-(pyridin-2-yldisulfanyl)butanoic acid,
SCHEMBL123215,
SLMVEZKWNOGJPD-UHFFFAOYSA-N,
4-(pyridin-2-yldisulfanyl)butyric acid,
4-(2-Pyridinyldithio)butanoic acid (PDBA),
4-pyridin-2-yldisulfanylbutanoic Acid,
CID11629990,
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| Complexity | 178 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 229.023g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 229.312g/mol |
| Monoisotopic Mass | 229.023g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 101A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
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Certificate of Analysis
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