| CAS Number | 929975-68-8 |
| Catalog Number | AG019KHH |
| Chemical Name | 4-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}benzoic acid |
| IUPAC Name | 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid |
| InChI | InChI=1S/C12H11NO2S2/c1-8-13-10(6-16-8)7-17-11-4-2-9(3-5-11)12(14)15/h2-6H,7H2,1H3,(H,14,15) |
| InChI Key | XVQDEHGZVIANBD-UHFFFAOYSA-N |
| MDL Number | MFCD09040468 |
| Molecular Formula | C12H11NO2S2 |
| Molecular Weight | 265.3512 |
| SMILES | CC1SC=C(CSC2=CC=C(C(O)=O)C=C2)N=1 |
| Synonyms | 4-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}benzoic acid,
929975-68-8,
4-{[(2-methyl-1,3-thiazol-4-yl)methyl]thio}benzoic acid,
AC1Q2OYJ,
CTK7I8158,
ZINC8754331,
AKOS009115843,
MCULE-6946996069,
NE34657,
EN300-26943,
AB00770580-01,
Z235343029,
Benzoic acid, 4-[[(2-methyl-4-thiazolyl)methyl]thio],
|
| Complexity | 267 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 265.023g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 265.345g/mol |
| Monoisotopic Mass | 265.023g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 104A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number