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Cysteine
CAS: 3374-22-9 | C3H7NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3374-22-9
Molecular Formula:
C3H7NO2S
Molecular Weight:
121.16099999999997 g/mol
Names and Synonyms:
Cysteine
Cysteine
Cysteine, DL-
DL-Cysteine
(±)-Cysteine
NSC 63864
(±)-2-Amino-3-mercaptopropionic acid
2-Amino-3-sulfanylpropanoic acid
Identifiers:
SMILES:
NC(CS)C(=O)O
InChI:
InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 121.16 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(N)CS None | Legacy Database |
| cas-inchi | InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=XUJNEKJLAYXESH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 222-225 °C None | Legacy Database |
| cas-name | Cysteine None | Legacy Database |
| LogP | -0.6719000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 121.16099999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 121.019749464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.464199999999998 | RDKit |
