| CAS Number | 1330754-00-1 |
| Catalog Number | AG01B7U2 |
| Chemical Name | ethyl 5-(propan-2-yl)-1,3,4-thiadiazole-2-carboxylate |
| IUPAC Name | ethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate |
| InChI | InChI=1S/C8H12N2O2S/c1-4-12-8(11)7-10-9-6(13-7)5(2)3/h5H,4H2,1-3H3 |
| InChI Key | ZTTMTGYJLPUEIX-UHFFFAOYSA-N |
| MDL Number | MFCD19981641 |
| Molecular Formula | C8H12N2O2S |
| Molecular Weight | 200.2581 |
| SMILES | C(C)(C)C1=NN=C(S1)C(=O)OCC |
| Synonyms | 1330754-00-1,
ethyl 5-(propan-2-yl)-1,3,4-thiadiazole-2-carboxylate,
Ethyl 5-isopropyl-1,3,4-thiadiazole-2-carboxylate,
SCHEMBL12868703,
ZINC72206869,
AKOS027450455,
Z1992316286,
5-Isopropyl-[1,3,4]thiadiazole-2-carboxylic acid ethyl ester,
|
| Complexity | 187 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 200.062g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 200.256g/mol |
| Monoisotopic Mass | 200.062g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 80.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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