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Molecule
Cystamine Dihydrochloride
CAS: 56-17-7 · C4H14Cl2N2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56-17-7
- Molecular Formula
- C4H14Cl2N2S2
- Molecular Mass
- 225.21 g/mol
Identifiers
CAS Registry Number
56-17-7
SMILES
Cl.Cl.NCCSSCCN
InChI Key
YUFRRMZSSPQMOS-UHFFFAOYSA-N
InChI
InChI=1S/C4H12N2S2.2ClH/c5-1-3-7-8-4-2-6;;/h1-6H2;2*1H
Names and Synonyms
- Cystamine Dihydrochloride Synonym
- Ethanamine, 2,2′-dithiobis-, hydrochloride (1:2) Synonym
- Ethylamine, 2,2′-dithiobis-, dihydrochloride Synonym
- Ethanamine, 2,2′-dithiobis-, dihydrochloride Synonym
- Cystamine dihydrochloride Synonym
- Bis(2-aminoethyl) disulfide dihydrochloride Synonym
- 2,2′-Dithiobis[ethylamine] dihydrochloride Synonym
- Cystamine hydrochloride Synonym
- Cystamine dichlorohydrate Synonym
- WR 352 Synonym
- 2-(2-Aminoethyldisulfanyl)ethanamine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.21 g/mol | CAS Common Chemistry |
| 225.19 g/mol | chempirical lib | |
| Canonical SMILES | Cl.S(SCCN)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C4H12N2S2.2ClH/c5-1-3-7-8-4-2-6;;/h1-6H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=YUFRRMZSSPQMOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212-212.5 °C | CAS Common Chemistry |
| Name | Cystamine dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 1.1288 | RDKit |
| Molar Refractivity | 57.520800000000015 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 223.99754580799998 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
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MW = 225.21 g/mol. Edit any field — others recompute live.
