| CAS Number | 915719-88-9 |
| Catalog Number | AG00IGRK(AGN-PC-0VT4O0) |
| Chemical Name | (S)-Methyl 5-(methylthio)-3,4-dihydro-2H-pyrrole-2-carboxylate |
| IUPAC Name | methyl (2S)-5-methylsulfanyl-3,4-dihydro-2H-pyrrole-2-carboxylate |
| InChI | InChI=1S/C7H11NO2S/c1-10-7(9)5-3-4-6(8-5)11-2/h5H,3-4H2,1-2H3/t5-/m0/s1 |
| InChI Key | OINICFXBUAEVSI-YFKPBYRVSA-N |
| MDL Number | MFCD30471873 |
| Molecular Formula | C7H11NO2S |
| Molecular Weight | 173.2327 |
| SMILES | COC(=O)[C@@H]1CCC(SC)=N1 |
| Synonyms | 915719-88-9,
(S)-METHYL 5-(METHYLTHIO)-3,4-DIHYDRO-2H-PYRROLE-2-CARBOXYLATE,
MFCD30471873,
ZINC306145217,
TZ000931,
CS-0035886,
Methyl (S)-5-(methylthio)-3,4-dihydro-2H-pyrrole-2-carboxylate,
2H-Pyrrole-2-carboxylic acid, 3,4-dihydro-5-(methylthio)-, methyl ester,(2S)-,
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| Complexity | 191 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 173.051g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 173.23g/mol |
| Monoisotopic Mass | 173.051g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 64A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
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Certificate of Analysis
Lot Number