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Molecule
L-Cysteine, Ethyl Ester, Hydrochloride
CAS: 868-59-7 · C5H12ClNO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 868-59-7
- Molecular Formula
- C5H12ClNO2S
- Molecular Mass
- 185.68 g/mol
Identifiers
CAS Registry Number
868-59-7
SMILES
CCOC(=O)[C@@H](N)CS.Cl
InChI Key
JFKJWWJOCJHMGV-WCCKRBBISA-N
InChI
InChI=1S/C5H11NO2S.ClH/c1-2-8-5(7)4(6)3-9;/h4,9H,2-3,6H2,1H3;1H/t4-;/m0./s1
Names and Synonyms
- L-Cysteine, Ethyl Ester, Hydrochloride Systematic Name
- L-Cysteine, ethyl ester, hydrochloride (1:1) Synonym
- Cysteine, ethyl ester, hydrochloride, L- Synonym
- L-Cysteine, ethyl ester, hydrochloride Synonym
- Cystanin Synonym
- Ethyl cysteinate hydrochloride Synonym
- Ethyl L-cysteinate hydrochloride Synonym
- NSC 117387 Synonym
- NSC 519837 Synonym
- (R)-Ethyl 2-amino-3-mercaptopropanoate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.68 g/mol | CAS Common Chemistry |
| 185.67600000000002 g/mol | RDKit | |
| 185.676 g/mol | RDKit | |
| 185.666 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCC)C(N)CS | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO2S.ClH/c1-2-8-5(7)4(6)3-9;/h4,9H,2-3,6H2,1H3;1H/t4-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JFKJWWJOCJHMGV-WCCKRBBISA-N | CAS Common Chemistry |
| Name | L-Cysteine, ethyl ester, hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 0.22840000000000016 | RDKit |
| 0.2284 | RDKit | |
| Molar Refractivity | 45.70940000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 185.027727304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 185.68 g/mol. Edit any field — others recompute live.
