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Molecule
Acetonitrile, 2-Amino-, Sulfate (2:1)
CAS: 5466-22-8 · C2H6N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5466-22-8
- Molecular Formula
- C2H6N2O4S
- Molecular Mass
- 154.15 g/mol
Identifiers
CAS Registry Number
5466-22-8
SMILES
N#CCN.O=S(=O)(O)O
InChI Key
GTGIXCPOLMWQTC-UHFFFAOYSA-N
InChI
InChI=1S/C2H4N2.H2O4S/c3-1-2-4;1-5(2,3)4/h1,3H2;(H2,1,2,3,4)
Names and Synonyms
- Acetonitrile, 2-Amino-, Sulfate (2:1) Systematic Name
- Acetonitrile, 2-amino-, sulfate (2:1) Synonym
- Acetonitrile, amino-, sulfate (2:1) Synonym
- Glycinonitrile sulfate (2:1) Synonym
- Aminoacetonitrile sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.15 g/mol | CAS Common Chemistry |
| 154.147 g/mol | RDKit | |
| 154.14 g/mol | chempirical lib | |
| Canonical SMILES | N#CCN.O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C2H4N2.H2O4S/c3-1-2-4;1-5(2,3)4/h1,3H2;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=GTGIXCPOLMWQTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetonitrile, 2-amino-, sulfate (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 124.41 Ų | RDKit |
| LogP | -1.1841199999999992 | RDKit |
| -1.1841 | RDKit | |
| Molar Refractivity | 28.8448 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 154.004827672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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 = 154.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H6N2O4S.
