| CAS Number | 21897-11-0 |
| Catalog Number | AG00BFCI(AGN-PC-0WOSB3) |
| Chemical Name | 2-[(Pyridin-2-ylmethyl)sulfanyl]acetic acid |
| IUPAC Name | 2-(pyridin-2-ylmethylsulfanyl)acetic acid |
| InChI | InChI=1S/C8H9NO2S/c10-8(11)6-12-5-7-3-1-2-4-9-7/h1-4H,5-6H2,(H,10,11) |
| InChI Key | HKUYJDRVSFQORH-UHFFFAOYSA-N |
| MDL Number | MFCD02755443 |
| Molecular Formula | C8H9NO2S |
| Molecular Weight | 183.2276 |
| SMILES | C1=CC=NC(=C1)CSCC(=O)O |
| Synonyms | 2-[(pyridin-2-ylmethyl)sulfanyl]acetic acid,
21897-11-0,
2-((Pyridin-2-ylmethyl)thio)acetic acid,
2-[(pyridin-2-ylmethyl)thio]acetic acid,
AC1Q76GE,
SCHEMBL5169135,
(2-Pyridylmethylthio)acetic acid,
CTK7J5888,
ZINC20284939,
[(pyridin-2-ylmethyl)thio]acetic acid,
AKOS000138339,
MCULE-7368438673,
NE30819,
NCGC00319561-01,
EN300-49958,
2-{[(pyridin-2-yl)methyl]sulfanyl}acetic acid,
AB01316148-02,
J-507617,
F8888-0081,
|
| Complexity | 152 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 183.035g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 183.225g/mol |
| Monoisotopic Mass | 183.035g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 75.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number