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L-Cystine, Dihydrochloride
CAS: 30925-07-6 | C6H14Cl2N2O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
30925-07-6
Molecular Formula:
C6H14Cl2N2O4S2
Molecular Mass:
313.23 g/mol
Names and Synonyms:
L-Cystine, Dihydrochloride
L-Cystine, hydrochloride (1:2)
Cystine, dihydrochloride, L-
L-Cystine, dihydrochloride
Cystine dihydrochloride
Identifiers:
SMILES:
Cl.Cl.N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.23 g/mol | CAS Common Chemistry |
| 313.22800000000007 g/mol | RDKit | |
| 311.97720428799994 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 70.63440000000001 | RDKit |
