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Molecule
L-Cysteine, Hydrochloride, Monohydrate
CAS: 7048-04-6 · C3H10ClNO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7048-04-6
- Molecular Formula
- C3H10ClNO3S
- Molecular Mass
- 175.64 g/mol
Identifiers
CAS Registry Number
7048-04-6
SMILES
Cl.N[C@@H](CS)C(=O)O.O
InChI Key
QIJRTFXNRTXDIP-JIZZDEOASA-N
InChI
InChI=1S/C3H7NO2S.ClH.H2O/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H;1H2/t2-;;/m0../s1
Names and Synonyms
- L-Cysteine, Hydrochloride, Monohydrate Systematic Name
- L-Cysteine, hydrochloride, hydrate (1:1:1) Synonym
- Cysteine, hydrochloride, monohydrate, L- Synonym
- L-Cysteine, hydrochloride, monohydrate Synonym
- Cysteine hydrochloride monohydrate Synonym
- Cysteine monohydrate hydrochloride Synonym
- Cysteine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.64 g/mol | CAS Common Chemistry |
| 175.637 g/mol | RDKit | |
| 175.627 g/mol | chempirical lib | |
| Density | 1.51 g/cm³ | CAS Common Chemistry |
| 1.51 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | Cl.O=C(O)C(N)CS.O | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO2S.ClH.H2O/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H;1H2/t2-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QIJRTFXNRTXDIP-JIZZDEOASA-N | CAS Common Chemistry |
| Name | L-Cysteine, hydrochloride, monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.82000000000001 Ų | RDKit |
| 94.82 Ų | RDKit | |
| 97.85 Ų | chempirical lib | |
| LogP | -1.0748000000000002 | RDKit |
| -1.0748 | RDKit | |
| Molar Refractivity | 40.326000000000015 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 175.00699186 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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
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MW = 175.64 g/mol; density = 1.510 g/mL. Edit any field — others recompute live.
