Back to Search
Molecule
L-Cysteine, Methyl Ester, Hydrochloride
CAS: 18598-63-5 · C4H10ClNO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18598-63-5
- Molecular Formula
- C4H10ClNO2S
- Molecular Mass
- 171.65 g/mol
Identifiers
CAS Registry Number
18598-63-5
SMILES
COC(=O)[C@@H](N)CS.Cl
InChI Key
WHOHXJZQBJXAKL-DFWYDOINSA-N
InChI
InChI=1S/C4H9NO2S.ClH/c1-7-4(6)3(5)2-8;/h3,8H,2,5H2,1H3;1H/t3-;/m0./s1
Names and Synonyms
- L-Cysteine, Methyl Ester, Hydrochloride Systematic Name
- Actiol Synonym
- Methyl cysteinate hydrochloride Synonym
- Methyl (R)-2-amino-3-mercaptopropanoate hydrochloride Synonym
- Methyl L-cysteinate hydrochloride Synonym
- LJ 48 Synonym
- NSC 161611 Synonym
- (R)-Methyl 2-amino-3-mercaptopropanoate hydrochloride Synonym
- (R)-Cysteine methyl ester hydrochloride Synonym
- L-Cysteine, methyl ester, hydrochloride (1:1) Synonym
- Cysteine, methyl ester, hydrochloride, L- Synonym
- L-Cysteine, methyl ester, hydrochloride Synonym
- Cysteine methyl ester hydrochloride Synonym
- Methyl cysteine hydrochloride Synonym
- Methyl β-mercaptoalanine hydrochloride Synonym
- Methyl α-amino-β-mercaptopropionate hydrochloride Synonym
- Acdrile Synonym
- Visclair Synonym
- Mecysteine hydrochloride Synonym
- Methyl 2-amino-3-mercaptopropionate hydrochloride Synonym
- Pectite Synonym
- Zeotin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.65 g/mol | CAS Common Chemistry |
| 171.64900000000003 g/mol | RDKit | |
| 171.649 g/mol | RDKit | |
| 171.639 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)C(N)CS | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO2S.ClH/c1-7-4(6)3(5)2-8;/h3,8H,2,5H2,1H3;1H/t3-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WHOHXJZQBJXAKL-DFWYDOINSA-N | CAS Common Chemistry |
| Melting Point | 140.5 °C | CAS Common Chemistry |
| Name | L-Cysteine, methyl ester, hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | -0.16169999999999973 | RDKit |
| -0.1617 | RDKit | |
| Molar Refractivity | 41.09240000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 171.01207724 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 171.65 g/mol. Edit any field — others recompute live.
