| CAS Number | 85178-37-6 |
| Catalog Number | AG00GKXE(AGN-PC-0OJPXK) |
| Chemical Name | (S)-Methyl 5-thioxopyrrolidine-2-carboxylate |
| EC Number | 285-985-7 |
| IUPAC Name | methyl (2S)-5-sulfanylidenepyrrolidine-2-carboxylate |
| InChI | InChI=1S/C6H9NO2S/c1-9-6(8)4-2-3-5(10)7-4/h4H,2-3H2,1H3,(H,7,10)/t4-/m0/s1 |
| InChI Key | BDNFWMHPTDPFIT-BYPYZUCNSA-N |
| MDL Number | MFCD27999902 |
| Molecular Formula | C6H9NO2S |
| Molecular Weight | 159.2062 |
| SMILES | COC(=O)[C@@H]1CCC(=S)N1 |
| Synonyms | Methyl 5-thioxo-L-prolinate,
85178-37-6,
(S)-methyl 5-thioxopyrrolidine-2-carboxylate,
EINECS 285-985-7,
5-Thioxo-L-proline methyl ester,
DTXSID80234346,
MFCD27999902,
ZINC33840068,
FCH3469684,
TZ000932,
CS-0036085,
methyl (2S)-5-sulfanylidenepyrrolidine-2-carboxylate,
Proline,5-thioxo-,methylester,
C6-H9-N-O2-S,
85178-38-7,
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| Complexity | 169 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 159.035g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 159.203g/mol |
| Monoisotopic Mass | 159.035g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 70.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.2 |
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Certificate of Analysis
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