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Molecule
L-Cystine, Dihydrochloride
CAS: 30925-07-6 · C6H14Cl2N2O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 30925-07-6
- Molecular Formula
- C6H14Cl2N2O4S2
- Molecular Mass
- 313.23 g/mol
Identifiers
CAS Registry Number
30925-07-6
SMILES
Cl.Cl.N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
InChI Key
HHGZUQPEIHGQST-RGVONZFCSA-N
InChI
InChI=1S/C6H12N2O4S2.2ClH/c7-3(5(9)10)1-13-14-2-4(8)6(11)12;;/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12);2*1H/t3-,4-;;/m0../s1
Names and Synonyms
- L-Cystine, Dihydrochloride Synonym
- L-Cystine, hydrochloride (1:2) Synonym
- Cystine, dihydrochloride, L- Synonym
- L-Cystine, dihydrochloride Synonym
- Cystine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.23 g/mol | CAS Common Chemistry |
| 313.22800000000007 g/mol | RDKit | |
| 313.228 g/mol | RDKit | |
| 313.208 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C(N)CSSCC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2O4S2.2ClH/c7-3(5(9)10)1-13-14-2-4(8)6(11)12;;/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12);2*1H/t3-,4-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HHGZUQPEIHGQST-RGVONZFCSA-N | CAS Common Chemistry |
| Name | L-Cystine, dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 126.64 Ų | RDKit |
| LogP | 0.03520000000000001 | RDKit |
| 0.0352 | RDKit | |
| Molar Refractivity | 70.63440000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 311.97720428799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 313.23 g/mol. Edit any field — others recompute live.
