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Molecule
D-Cysteine, Hydrochloride (1:1)
CAS: 32443-99-5 · C3H8ClNO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32443-99-5
- Molecular Formula
- C3H8ClNO2S
- Molecular Mass
- 157.62 g/mol
Identifiers
CAS Registry Number
32443-99-5
SMILES
Cl.N[C@H](CS)C(=O)O
InChI Key
IFQSXNOEEPCSLW-HSHFZTNMSA-N
InChI
InChI=1S/C3H7NO2S.ClH/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);1H/t2-;/m1./s1
Names and Synonyms
- D-Cysteine, Hydrochloride (1:1) Systematic Name
- D-Cysteine, hydrochloride (1:1) Synonym
- D-Cysteine, hydrochloride Synonym
- Cysteine, hydrochloride, D- Synonym
- (S)-2-Amino-3-mercaptopropanoic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.62 g/mol | CAS Common Chemistry |
| 157.622 g/mol | RDKit | |
| 157.612 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C(N)CS | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO2S.ClH/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);1H/t2-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IFQSXNOEEPCSLW-HSHFZTNMSA-N | CAS Common Chemistry |
| Name | D-Cysteine, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | -0.25010000000000004 | RDKit |
| -0.2501 | RDKit | |
| Molar Refractivity | 36.71220000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 156.996427176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 157.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H8ClNO2S.
