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Molecule
Iron Sulfide (Fes2)
CAS: 12068-85-8 · FeS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 12068-85-8
- Molecular Formula
- FeS2
- Molecular Mass
- 119.98 g/mol
Identifiers
CAS Registry Number
12068-85-8
SMILES
[Fe].[S].[S]
InChI Key
NFMAZVUSKIJEIH-UHFFFAOYSA-N
InChI
InChI=1S/Fe.2S
Names and Synonyms
- Iron Sulfide (Fes2) Synonym
- Iron sulfide (FeS2) Synonym
- Iron disulfide Synonym
- Iron disulfide (FeS2) Synonym
- Ferrous disulfide Synonym
- Pyrox Red 325 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.98 g/mol | CAS Common Chemistry |
| 119.97900000000001 g/mol | RDKit | |
| 119.979 g/mol | RDKit | |
| 126.013 g/mol | chempirical lib | |
| Density | 4.58 g/cm³ | CAS Common Chemistry |
| 4.58 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Canonical SMILES | S=[Fe]=S | CAS Common Chemistry |
| InChI | InChI=1S/Fe.2S | CAS Common Chemistry |
| InChI Key | InChIKey=NFMAZVUSKIJEIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Iron sulfide (FeS2) | 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 | 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 | 119.87907949999999 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
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140
120
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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 = 119.98 g/mol; density = 4.580 g/mL. Edit any field — others recompute live.
