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S-Methylcysteine
CAS: 1187-84-4 | C4H9NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1187-84-4
Molecular Formula:
C4H9NO2S
Molecular Weight:
135.18800000000002 g/mol
Names and Synonyms:
S-Methylcysteine
L-Cysteine, S-methyl-
Alanine, 3-(methylthio)-, L-
S-Methyl-L-cysteine
S-Methylcysteine
L-S-Methylcysteine
3-(Methylthio)alanine
(-)-S-Methyl-L-cysteine
S-Methyl-(R)-cysteine
NSC 15387
(2R)-2-Amino-3-(methylsulfanyl)propanoic acid
(2R)-2-Azaniumyl-3-methylsulfanylpropanoate
Identifiers:
SMILES:
CSC[C@H](N)C(=O)O
InChI:
InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.18800000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.035399528 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.2387000000000002 | RDKit |
| molecular_mass | 135.19 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/S-Methylcysteine None | Legacy Database |
| cas-canonical-smile | O=C(O)C(N)CSC None | Legacy Database |
| cas-inchi | InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=IDIDJDIHTAOVLG-VKHMYHEASA-N None | Legacy Database |
| cas-melting-point | 248 °C (decomp) None | Legacy Database |
| cas-name | (-)-S-Methyl-L-cysteine None | Legacy Database |
| wikipedia-name | S-Methylcysteine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.993199999999995 | RDKit |
