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Molecule
Cysteine
CAS: 3374-22-9 · C3H7NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3374-22-9
- Molecular Formula
- C3H7NO2S
- Molecular Mass
- 121.16 g/mol
Identifiers
CAS Registry Number
3374-22-9
SMILES
NC(CS)C(=O)O
InChI Key
XUJNEKJLAYXESH-UHFFFAOYSA-N
InChI
InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)
Names and Synonyms
- Cysteine Synonym
- Cysteine Synonym
- Cysteine, DL- Synonym
- DL-Cysteine Synonym
- (±)-Cysteine Synonym
- NSC 63864 Synonym
- (±)-2-Amino-3-mercaptopropionic acid Synonym
- 2-Amino-3-sulfanylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.16 g/mol | CAS Common Chemistry |
| 121.16099999999997 g/mol | RDKit | |
| 121.161 g/mol | RDKit | |
| 121.154 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(N)CS | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=XUJNEKJLAYXESH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 222-225 °C | CAS Common Chemistry |
| Name | Cysteine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | -0.6719000000000002 | RDKit |
| -0.6719 | RDKit | |
| Molar Refractivity | 29.464199999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 121.019749464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 121.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H7NO2S.
