| CAS Number | 85716-85-4 |
| Catalog Number | AG004POX(AGN-PC-0KU365) |
| Chemical Name | ethyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate |
| IUPAC Name | ethyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate |
| InChI | InChI=1S/C10H11NO2S2/c1-4-13-10(12)8-6(2)7(3)15-9(8)11-5-14/h4H2,1-3H3 |
| InChI Key | ONDWCCQQWAIQRH-UHFFFAOYSA-N |
| MDL Number | MFCD04969625 |
| Molecular Formula | C10H11NO2S2 |
| Molecular Weight | 241.3298 |
| SMILES | CCOC(C1=C(N=C=S)SC(C)=C1C)=O |
| Synonyms | ethyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate,
85716-85-4,
AC1MQ0TM,
AC1Q33OY,
SCHEMBL1620073,
CTK5F5591,
DTXSID70392323,
ONDWCCQQWAIQRH-UHFFFAOYSA-N,
ZINC2537450,
AKOS000122535,
NE12998,
EN300-01271,
2-Isothiocyanato-4,5-dimethyl-3-thiophenecarboxylic acid ethyl ester,
ZINC02537450,
CID3419522,
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| Complexity | 289 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 241.023g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 241.323g/mol |
| Monoisotopic Mass | 241.023g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 99A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.3 |
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Certificate of Analysis
Lot Number