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Molecule
S-(Acetamidomethyl)-L-Cysteine Hydrochloride
CAS: 28798-28-9 · C6H13ClN2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 28798-28-9
- Molecular Formula
- C6H13ClN2O3S
- Molecular Mass
- 228.70 g/mol
Identifiers
CAS Registry Number
28798-28-9
SMILES
CC(O)=NCSC[C@H](N)C(=O)O.Cl
InChI Key
SZWPOAKLKGUXDD-JEDNCBNOSA-N
InChI
InChI=1S/C6H12N2O3S.ClH/c1-4(9)8-3-12-2-5(7)6(10)11;/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11);1H/t5-;/m0./s1
Names and Synonyms
- S-(Acetamidomethyl)-L-Cysteine Hydrochloride Common Name
- L-Cysteine, S-[(acetylamino)methyl]-, hydrochloride (1:1) Synonym
- Alanine, 3-[(acetamidomethyl)thio]-, monohydrochloride, L- Synonym
- L-Cysteine, S-[(acetylamino)methyl]-, monohydrochloride Synonym
- S-(Acetamidomethyl)-L-cysteine hydrochloride Synonym
- S-(Acetamidomethyl)cysteine hydrochloride Synonym
- NSC 154988 Synonym
- (2R)-2-Amino-3-[(acetamidomethyl)sulfanyl]propanoic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.70 g/mol | CAS Common Chemistry |
| 228.70100000000002 g/mol | RDKit | |
| 228.701 g/mol | RDKit | |
| 228.691 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C(N)CSCNC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2O3S.ClH/c1-4(9)8-3-12-2-5(7)6(10)11;/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11);1H/t5-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SZWPOAKLKGUXDD-JEDNCBNOSA-N | CAS Common Chemistry |
| Name | S-(Acetamidomethyl)-L-cysteine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 95.91000000000001 Ų | RDKit |
| 95.91 Ų | RDKit | |
| LogP | 0.4871999999999999 | RDKit |
| 0.4872 | RDKit | |
| Molar Refractivity | 55.92200000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 228.033540956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
External Resources
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MW = 228.70 g/mol. Edit any field — others recompute live.
