| CAS Number | 23909-07-1 |
| Catalog Number | AG019VZ7(AGN-PC-0WORIQ) |
| Chemical Name | 3-((Pyridin-2-ylmethyl)thio)propanoic acid |
| IUPAC Name | 3-(pyridin-2-ylmethylsulfanyl)propanoic acid |
| InChI | InChI=1S/C9H11NO2S/c11-9(12)4-6-13-7-8-3-1-2-5-10-8/h1-3,5H,4,6-7H2,(H,11,12) |
| InChI Key | KYLBQAZNQIHSNN-UHFFFAOYSA-N |
| MDL Number | MFCD09939139 |
| Molecular Formula | C9H11NO2S |
| Molecular Weight | 197.2541 |
| SMILES | N1=C(C=CC=C1)CSCCC(=O)O |
| Synonyms | 3-[(pyridin-2-ylmethyl)sulfanyl]propanoic acid,
23909-07-1,
AC1Q75RB,
SCHEMBL8308980,
CTK7J4659,
ZINC19479739,
3-(2-Pyridylmethylthio)propionic acid,
AKOS000179658,
MCULE-5591405066,
NE26696,
EN300-49957,
AB01002656-01,
3-{[(pyridin-2-yl)methyl]sulfanyl}propanoic acid,
Z600428490,
|
| Complexity | 164 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 197.051g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 197.252g/mol |
| Monoisotopic Mass | 197.051g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 75.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number