CSCl2
thiophosgene · thiocarbonyl chloride
Thiophosgene is a reactive, semiconducting organosulfur compound primarily utilized as a synthetic reagent for introducing thiocarbonyl groups.
About thiophosgene
Thiophosgene is a highly reactive organosulfur compound characterized by its semiconducting electronic nature. Due to its chemical structure, it serves as a versatile building block in organic synthesis, particularly for the introduction of the thiocarbonyl group into various molecular frameworks.
While it is a significant reagent in laboratory settings, it is noted for being thermodynamically unstable relative to its decomposition products. Despite this, its utility in synthetic chemistry remains high, and it is frequently documented across multiple structural databases due to its distinct bonding configuration.
Key Properties
Cross-validated computational properties for thiophosgene, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CSCl2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for CSCl2, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 2.94 | 0.1609 | -4.615 | 1.76 |
| P21/c (No. 14) | monoclinic | 2.85 | 0.1691 | 0.085 | — |
| — | — | 3.01 | 0.2047 | -0.172 | — |
| P63/m (No. 176) | hexagonal | — | — | — | 2.00 |
| P63/m (No. 176) | hexagonal | — | — | — | 1.99 |
| P63/m (No. 176) | hexagonal | — | — | — | 1.90 |
| P63/m (No. 176) | hexagonal | — | — | — | 1.99 |
| P63/m (No. 176) | hexagonal | — | — | — | 1.92 |
| P63/m (No. 176) | hexagonal | — | — | — | 1.94 |
| P63/m (No. 176) | hexagonal | — | — | — | 1.95 |
| P63/m (No. 176) | hexagonal | — | — | — | 1.91 |
| P63/m (No. 176) | hexagonal | — | — | — | 1.87 |
Applications
Where thiophosgene is used.
Frequently Asked Questions
Common questions about thiophosgene, answered from cross-validated data.
What is CSCl2?
Thiophosgene is a reactive, semiconducting organosulfur compound primarily utilized as a synthetic reagent for introducing thiocarbonyl groups.
What is CSCl2 used for?
What is the band gap of CSCl2?
Is CSCl2 a metal, semiconductor, or insulator?
Is CSCl2 thermodynamically stable?
What is the crystal structure of CSCl2?
What is the density of CSCl2?
How many polymorphs of CSCl2 are known?
What elements does CSCl2 contain?
Where does the data for CSCl2 come from?
How It Compares
As a specialized organic reagent, this compound occupies a unique niche in chemical synthesis. Unlike more stable inorganic solids, its reactivity profile is driven by its tendency to participate in rapid substitution reactions, making it a distinct entity compared to more inert, thermodynamically stable materials.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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