| CAS Number | 790272-24-1 |
| Catalog Number | AG00ICZY |
| Chemical Name | 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetic Acid |
| IUPAC Name | 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetic acid |
| InChI | InChI=1S/C13H14N2O2S/c1-9-11(7-10-5-3-2-4-6-10)15-13(14-9)18-8-12(16)17/h2-6H,7-8H2,1H3,(H,14,15)(H,16,17) |
| InChI Key | RJTWMYBWAYDMBS-UHFFFAOYSA-N |
| MDL Number | MFCD06358024 |
| Molecular Formula | C13H14N2O2S |
| Molecular Weight | 262.3275 |
| SMILES | CC1=C(CC2=CC=CC=C2)N=C(SCC(O)=O)N1 |
| Synonyms | 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetic Acid,
790272-24-1,
[(4-benzyl-5-methyl-1H-imidazol-2-yl)thio]acetic acid,
AC1M8HIZ,
AC1Q2F0X,
HMS1732O20,
ZINC3394845,
MFCD06358024,
AKOS008965495,
MCULE-2612388714,
NE43748,
EN300-09500,
AB00728570-01,
Z56346989,
CID2513334,
|
| Complexity | 282 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 262.078g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 262.327g/mol |
| Monoisotopic Mass | 262.078g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 91.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number