| CAS Number | 790232-20-1 |
| Catalog Number | AG019JBB |
| Chemical Name | 2-({[Methyl(phenyl)carbamoyl]methyl}sulfanyl)acetic acid |
| IUPAC Name | 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylacetic acid |
| InChI | InChI=1S/C11H13NO3S/c1-12(9-5-3-2-4-6-9)10(13)7-16-8-11(14)15/h2-6H,7-8H2,1H3,(H,14,15) |
| InChI Key | NFMPZTXQFHPDNK-UHFFFAOYSA-N |
| MDL Number | MFCD06356469 |
| Molecular Formula | C11H13NO3S |
| Molecular Weight | 239.2908 |
| SMILES | CN(C1=CC=CC=C1)C(CSCC(O)=O)=O |
| Synonyms | 2-({[methyl(phenyl)carbamoyl]methyl}sulfanyl)acetic acid,
790232-20-1,
({2-[methyl(phenyl)amino]-2-oxoethyl}thio)acetic acid,
AC1Q3VTE,
AC1M8Z8N,
CTK6H9857,
ZINC3379317,
AKOS000116835,
MCULE-8990654034,
NE60448,
EN300-09025,
Z19691801,
2-[2-(N-methylanilino)-2-oxoethyl]sulfanylacetic acid,
CID2497454,
2-[(methyl-phenyl-carbamoyl)methylsulfanyl]acetic Acid,
((2-[methyl(phenyl)amino]-2-oxoethyl)thio)acetic acid,
|
| Complexity | 252 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 239.062g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 239.289g/mol |
| Monoisotopic Mass | 239.062g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 82.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number