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Molecule
Molybdenite
CAS: 1309-56-4 · MoS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1309-56-4
- Molecular Formula
- MoS2
- Molecular Mass
- 160.074 g/mol
Identifiers
CAS Registry Number
1309-56-4
SMILES
[Mo].[S].[S]
InChI Key
CWQXQMHSOZUFJS-UHFFFAOYSA-N
InChI
InChI=1S/Mo.2S
Names and Synonyms
- Molybdenite Common Name
- Molybdenite (MoS2) Synonym
- Molybdenite Synonym
- Molybdenum ores, molybdenite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | S=[Mo]=S | CAS Common Chemistry |
| InChI | InChI=1S/Mo.2S | CAS Common Chemistry |
| InChI Key | InChIKey=CWQXQMHSOZUFJS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Molybdenite | CAS Common Chemistry |
| Molecular Mass | 160.074 g/mol | RDKit |
| 161.84955019999998 g/mol | RDKit | |
| 166.118 g/mol | chempirical lib | |
| 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 | 1.2939 | RDKit |
| Molar Refractivity | 15.182 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 160.07 g/mol | CAS Common Chemistry |
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 = 160.07 g/mol. Edit any field — others recompute live.
