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Molecule
Lithium Sulfide
CAS: 12136-58-2 · Li2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 12136-58-2
- Molecular Formula
- Li2S
- Molecular Mass
- 45.95 g/mol
Identifiers
CAS Registry Number
12136-58-2
SMILES
[Li].[Li].[S]
InChI Key
ZWDBUTFCWLVLCQ-UHFFFAOYSA-N
InChI
InChI=1S/2Li.S
Names and Synonyms
- Lithium Sulfide Common Name
- Lithium sulfide (Li2S) Synonym
- Dilithium sulfide Synonym
- Lithium sulfide Synonym
- Dilithium monosulfide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 45.95 g/mol | CAS Common Chemistry |
| 46.004080099999996 g/mol | RDKit | |
| 45.949 g/mol | RDKit | |
| 49.974 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Lithium_sulfide | CAS Common Chemistry |
| Canonical SMILES | [Li]S[Li] | CAS Common Chemistry |
| InChI | InChI=1S/2Li.S | CAS Common Chemistry |
| InChI Key | InChIKey=ZWDBUTFCWLVLCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 900-975 °C | CAS Common Chemistry |
| Name | Lithium sulfide | CAS Common Chemistry |
| Heavy Atom Count | 3 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -0.11340000000000006 | RDKit |
| -0.1134 | RDKit | |
| Molar Refractivity | 19.099 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 45.949 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
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 = 45.95 g/mol. Edit any field — others recompute live.
