| CAS Number | 727704-72-5 |
| Catalog Number | AG019IKP |
| Chemical Name | 4-[5-(methylsulfanyl)-2-sulfanylidene-2,3-dihydro-1,3,4-thiadiazol-3-yl]benzoic acid |
| IUPAC Name | 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoic acid |
| InChI | InChI=1S/C10H8N2O2S3/c1-16-9-11-12(10(15)17-9)7-4-2-6(3-5-7)8(13)14/h2-5H,1H3,(H,13,14) |
| InChI Key | IQJANDPNALUZGG-UHFFFAOYSA-N |
| MDL Number | MFCD04618152 |
| Molecular Formula | C10H8N2O2S3 |
| Molecular Weight | 284.3777 |
| SMILES | CSC1SC(=S)N(C2=CC=C(C(O)=O)C=C2)N=1 |
| Synonyms | 4-[5-(methylsulfanyl)-2-sulfanylidene-2,3-dihydro-1,3,4-thiadiazol-3-yl]benzoic acid,
727704-72-5,
4-[5-(methylthio)-2-thioxo-1,3,4-thiadiazol-3(2H)-yl]benzoic acid,
AC1M7S7S,
AC1Q4H7B,
CTK7B5473,
ZINC3356004,
4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoic Acid,
AKOS027248779,
MCULE-1089400667,
NE37039,
EN300-06995,
Z56939177,
CID2473275,
|
| Complexity | 365 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 283.975g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 284.366g/mol |
| Monoisotopic Mass | 283.975g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 136A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number