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Molecule
Sodium Sulfide Hydrate
CAS: 27610-45-3 · H2Na2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 27610-45-3
- Molecular Formula
- H2Na2OS
- Molecular Mass
- 96.06 g/mol
Identifiers
CAS Registry Number
27610-45-3
SMILES
O.[Na].[Na].[S]
InChI Key
GDQBTRYKLOBMLL-UHFFFAOYSA-N
InChI
InChI=1S/2Na.H2O.S/h;;1H2;
Names and Synonyms
- Sodium Sulfide Hydrate Common Name
- Sodium sulfide (Na2S), hydrate Synonym
- Sodium sulfide hydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.06 g/mol | CAS Common Chemistry |
| 96.06199999999998 g/mol | RDKit | |
| 96.062 g/mol | RDKit | |
| 100.087 g/mol | chempirical lib | |
| Canonical SMILES | [Na]S[Na].O | CAS Common Chemistry |
| InChI | InChI=1S/2Na.H2O.S/h;;1H2; | CAS Common Chemistry |
| InChI Key | InChIKey=GDQBTRYKLOBMLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183-185 °C | CAS Common Chemistry |
| Name | Sodium sulfide hydrate | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 31.5 Ų | RDKit |
| 34.53 Ų | chempirical lib | |
| LogP | -0.9380999999999999 | RDKit |
| -0.9381 | RDKit | |
| Molar Refractivity | 22.712799999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 95.962174244 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
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 = 96.06 g/mol. Edit any field — others recompute live.
