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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
Names and Synonyms:
L-Cysteine, Methyl Ester, Hydrochloride
Actiol
Methyl cysteinate hydrochloride
Methyl (R)-2-amino-3-mercaptopropanoate hydrochloride
Methyl L-cysteinate hydrochloride
LJ 48
NSC 161611
(R)-Methyl 2-amino-3-mercaptopropanoate hydrochloride
(R)-Cysteine methyl ester hydrochloride
L-Cysteine, methyl ester, hydrochloride (1:1)
Cysteine, methyl ester, hydrochloride, L-
L-Cysteine, methyl ester, hydrochloride
Cysteine methyl ester hydrochloride
Methyl cysteine hydrochloride
Methyl β-mercaptoalanine hydrochloride
Methyl α-amino-β-mercaptopropionate hydrochloride
Acdrile
Visclair
Mecysteine hydrochloride
Methyl 2-amino-3-mercaptopropionate hydrochloride
Pectite
Zeotin
Identifiers:
SMILES:
COC(=O)[C@@H](N)CS.Cl
InChI:
InChI=1S/C4H9NO2S.ClH/c1-7-4(6)3(5)2-8;/h3,8H,2,5H2,1H3;1H/t3-;/m0./s1
Key Properties
Melting Point
140.5 °C
CAS Common Chemistry
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 | 171.65 g/mol | CAS Common Chemistry |
| 171.64900000000003 g/mol | RDKit | |
| 171.01207724 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 41.09240000000001 | RDKit |
