| CAS Number | 930395-77-0 |
| Catalog Number | AG019KLT |
| Chemical Name | 2-{[(1,3-thiazol-4-yl)methyl]sulfanyl}benzoic acid |
| IUPAC Name | 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoic acid |
| InChI | InChI=1S/C11H9NO2S2/c13-11(14)9-3-1-2-4-10(9)16-6-8-5-15-7-12-8/h1-5,7H,6H2,(H,13,14) |
| InChI Key | HSRAXHLVOYBBFL-UHFFFAOYSA-N |
| MDL Number | MFCD09373419 |
| Molecular Formula | C11H9NO2S2 |
| Molecular Weight | 251.3247 |
| SMILES | OC(C1=C(SCC2N=CSC=2)C=CC=C1)=O |
| Synonyms | 2-[(1,3-thiazol-4-ylmethyl)sulfanyl]benzoic acid,
930395-77-0,
2-[(1,3-thiazol-4-ylmethyl)thio]benzoic acid,
AC1Q72MG,
CTK7I9093,
ZINC12505512,
AKOS000118092,
MCULE-9118059846,
NE45431,
EN300-27435,
AB00774703-01,
2-{[(1,3-thiazol-4-yl)methyl]sulfanyl}benzoic acid,
Z149171806,
|
| Complexity | 250 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 251.007g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 251.318g/mol |
| Monoisotopic Mass | 251.007g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 104A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number