Back to Search
Molecule
L-Cysteine, S-(1,1-Dimethylethyl)-, Hydrochloride (1:1)
CAS: 2481-09-6 · C7H16ClNO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2481-09-6
- Molecular Formula
- C7H16ClNO2S
- Molecular Mass
- 213.73 g/mol
Identifiers
CAS Registry Number
2481-09-6
SMILES
CC(C)(C)SC[C@H](N)C(=O)O.Cl
InChI Key
MHBMYFJKEBCMDR-JEDNCBNOSA-N
InChI
InChI=1S/C7H15NO2S.ClH/c1-7(2,3)11-4-5(8)6(9)10;/h5H,4,8H2,1-3H3,(H,9,10);1H/t5-;/m0./s1
Names and Synonyms
- L-Cysteine, S-(1,1-Dimethylethyl)-, Hydrochloride (1:1) Synonym
- L-Cysteine, S-(1,1-dimethylethyl)-, hydrochloride (1:1) Synonym
- Alanine, 3-(tert-butylthio)-, hydrochloride, L- Synonym
- L-Cysteine, S-(1,1-dimethylethyl)-, hydrochloride Synonym
- Alanine, 3-(tert-butylthio)-, hydrochloride Synonym
- S-tert-Butyl-L-cysteine hydrochloride Synonym
- (2R)-2-Amino-3-(tert-butylsulfanyl)propanoic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.73 g/mol | CAS Common Chemistry |
| 213.72 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C(N)CSC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H15NO2S.ClH/c1-7(2,3)11-4-5(8)6(9)10;/h5H,4,8H2,1-3H3,(H,9,10);1H/t5-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MHBMYFJKEBCMDR-JEDNCBNOSA-N | CAS Common Chemistry |
| Melting Point | 203-204 °C | CAS Common Chemistry |
| Name | L-Cysteine, S-(1,1-dimethylethyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.3517999999999997 | RDKit |
| 1.3518 | RDKit | |
| Molar Refractivity | 55.07020000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 213.059027432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 213.73 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16ClNO2S.
