| CAS Number | 63674-53-3 |
| Catalog Number | AG019KW6(AGN-PC-00UY7N) |
| Chemical Name | 1-[4-(Methylthio)phenyl]-5-oxopyrrolidine-3-carboxylic acid |
| IUPAC Name | 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid |
| InChI | InChI=1S/C12H13NO3S/c1-17-10-4-2-9(3-5-10)13-7-8(12(15)16)6-11(13)14/h2-5,8H,6-7H2,1H3,(H,15,16) |
| InChI Key | AJNDJEPFDFCOIF-UHFFFAOYSA-N |
| MDL Number | MFCD08444946 |
| Molecular Formula | C12H13NO3S |
| Molecular Weight | 251.3015 |
| SMILES | CSC1=CC=C(N2C(=O)CC(C(O)=O)C2)C=C1 |
| Synonyms | 1-[4-(methylthio)phenyl]-5-oxopyrrolidine-3-carboxylic acid,
63674-53-3,
1-[4-(methylsulfanyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid,
1-(4-(Methylthio)phenyl)-5-oxopyrrolidine-3-carboxylic acid,
AC1Q4GZ0,
CTK7B4993,
MFCD08444946,
AKOS000199004,
AKOS022804122,
AS-9717,
MCULE-6187364919,
NE39735,
EN300-28778,
Z228588888,
|
| Complexity | 313 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 251.062g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 251.3g/mol |
| Monoisotopic Mass | 251.062g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 82.9A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number