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L-Cysteine, Ethyl Ester, Hydrochloride
CAS: 868-59-7 | C5H12ClNO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
868-59-7
Molecular Formula:
C5H12ClNO2S
Molecular Mass:
185.68 g/mol
Names and Synonyms:
L-Cysteine, Ethyl Ester, Hydrochloride
L-Cysteine, ethyl ester, hydrochloride (1:1)
Cysteine, ethyl ester, hydrochloride, L-
L-Cysteine, ethyl ester, hydrochloride
Cystanin
Ethyl cysteinate hydrochloride
Ethyl L-cysteinate hydrochloride
NSC 117387
NSC 519837
(R)-Ethyl 2-amino-3-mercaptopropanoate hydrochloride
Identifiers:
SMILES:
CCOC(=O)[C@@H](N)CS.Cl
InChI:
InChI=1S/C5H11NO2S.ClH/c1-2-8-5(7)4(6)3-9;/h4,9H,2-3,6H2,1H3;1H/t4-;/m0./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.68 g/mol | CAS Common Chemistry |
| 185.67600000000002 g/mol | RDKit | |
| 185.027727304 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 45.70940000000002 | RDKit |
