| CAS Number | 197236-53-6 |
| Catalog Number | AG00ABXC |
| Chemical Name | 2-[(2-Amino-2-oxoethyl)thio]benzoic acid |
| IUPAC Name | 2-(2-amino-2-oxoethyl)sulfanylbenzoic acid |
| InChI | InChI=1S/C9H9NO3S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H2,10,11)(H,12,13) |
| InChI Key | CTLJJQVIQIPRFS-UHFFFAOYSA-N |
| MDL Number | MFCD00031447 |
| Molecular Formula | C9H9NO3S |
| Molecular Weight | 211.2377 |
| SMILES | O=C(O)C1=CC=CC=C1SCC(N)=O |
| Synonyms | 2-[(2-amino-2-oxoethyl)thio]benzoic acid,
2-((2-amino-2-oxoethyl)thio)benzoic acid,
197236-53-6,
2-[(carbamoylmethyl)sulfanyl]benzoic acid,
EN300-15180,
2-(2-amino-2-oxoethyl)sulfanylbenzoic acid,
AC1LIANK,
AC1Q4ZQO,
AI-204/05459031,
SCHEMBL7823640,
CTK7D3386,
ZINC4218799,
AKOS000264452,
BBV-157194,
MCULE-9086395929,
NE10882,
2-(2-amino-2-oxoethylthio)benzoic acid,
2-[(2-Amino-2-oxoethyl)-thio]benzoic acid,
2-[(2-amino-2-oxoethyl)sulfanyl]benzoic acid,
J-507566,
CID900960,
|
| Complexity | 232 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 211.03g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 211.235g/mol |
| Monoisotopic Mass | 211.03g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 106A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number