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Molecule
Ethanamine, 2,2′-Dithiobis-, Sulfate (1:?)
CAS: 16214-16-7 · C4H14N2O4S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16214-16-7
- Molecular Formula
- C4H14N2O4S3
- Molecular Mass
- 250.37 g/mol
Identifiers
CAS Registry Number
16214-16-7
SMILES
NCCSSCCN.O=S(=O)(O)O
InChI Key
XVCYODCCYCPADG-UHFFFAOYSA-N
InChI
InChI=1S/C4H12N2S2.H2O4S/c5-1-3-7-8-4-2-6;1-5(2,3)4/h1-6H2;(H2,1,2,3,4)
Names and Synonyms
- Ethanamine, 2,2′-Dithiobis-, Sulfate (1:?) Synonym
- Ethylamine, 2,2′-dithiobis-, sulfate Synonym
- Ethanamine, 2,2′-dithiobis-, sulfate Synonym
- Cystamine sulfate Synonym
- Ethanamine, 2,2′-dithiobis-, sulfate (1:?) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.37 g/mol | CAS Common Chemistry |
| 250.367 g/mol | RDKit | |
| 250.346 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.S(SCCN)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C4H12N2S2.H2O4S/c5-1-3-7-8-4-2-6;1-5(2,3)4/h1-6H2;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=XVCYODCCYCPADG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethanamine, 2,2′-dithiobis-, sulfate (1:?) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 126.64000000000001 Ų | RDKit |
| 126.64 Ų | RDKit | |
| LogP | -0.36759999999999976 | RDKit |
| -0.3676 | RDKit | |
| Molar Refractivity | 57.20220000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 250.011569928 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 = 250.37 g/mol. Edit any field — others recompute live.
