| Targets |
This compound has no specific biological target. It is a chemical intermediate and synthetic building block. The 1,2-dithiol-3-one ring system is reactive towards nucleophiles and can be used to introduce sulfur-containing functional groups into target molecules. It is not a pharmaceutical agent.
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| ln Vitro |
Not applicable. 4,5-Dichloro-3H-1,2-dithiol-3-one is not a bioactive compound and is not evaluated in standard biological assays for pharmacological activity. Its "activity" is chemical, serving as a precursor in the synthesis of thiols and other sulfur-containing compounds via ring-opening reactions with nucleophiles such as amines or thiols. It is not used as a positive control in any cited bioassays.
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| ln Vivo |
Not applicable. The compound is not administered in animal models as a therapeutic agent. It is a chemical building block and research chemical. Any in vivo applications would be for the final molecules synthesized using this intermediate, not for the intermediate itself.
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| Enzyme Assay |
Not applicable. The compound is a chemical intermediate and is not used in cell-free binding assays. It is characterized by standard analytical methods such as HPLC, NMR, and GC to determine purity and identity. Its reactivity can be studied by treating it with nucleophiles (e.g., benzylamine) and monitoring product formation by TLC or HPLC.
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| Cell Assay |
Not applicable. 4,5-Dichloro-3H-1,2-dithiol-3-one is not tested in cell-based assays because it is a synthetic intermediate. If tested, it may exhibit cytotoxicity due to the presence of the dithiolone ring and chlorine atoms, but it is not a pharmacological tool. It is not intended for use in cell culture experiments.
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| Animal Protocol |
Not applicable. The compound is not used in animal studies as a test article. It is a chemical intermediate. Any in vivo applications would be for the final molecules synthesized using this building block, not for the intermediate itself.
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| ADME/Pharmacokinetics |
Not applicable. 4,5-Dichloro-3H-1,2-dithiol-3-one is a synthetic building block, not an active pharmaceutical ingredient. Its own ADME properties are not relevant. It is stored as a powder at -20degC in a dry, dark place.
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| Toxicity/Toxicokinetics |
This compound is a dithiolone derivative and may be an irritant. The compound contains two chlorine atoms and a reactive dithiolone ring. Standard laboratory safety precautions for handling sulfur-containing heterocycles should be followed, including working in a fume hood and wearing appropriate PPE (gloves, safety goggles, lab coat). Avoid dust inhalation.
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| References | |
| Additional Infomation |
4,5-Dichloro-1,2-dithiol-3-one is an FDA-approved antiscalant for use in food contact paper and paperboard. (Structure can be found in the first source.)
4,5-Dichloro-3H-1,2-dithiol-3-one is a versatile building block in organic synthesis. The 1,2-dithiol-3-one ring is a sulfur-containing heterocycle that can undergo ring-opening reactions with nucleophiles to generate 1,2-dithiol-3-thione or other thiol derivatives. It can be used for the synthesis of various sulfur-containing compounds with potential applications in materials science and medicinal chemistry. This product is for research use only. |
| Exact Mass |
185.877
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|---|---|
| CAS # |
1192-52-5
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| PubChem CID |
14503
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| Appearance |
Typically exists as solids at room temperature
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| Density |
1.8±0.1 g/cm3
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| Boiling Point |
238.1±50.0 °C at 760 mmHg
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| Melting Point |
61 °C
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| Flash Point |
97.8±30.1 °C
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| Vapour Pressure |
0.0±0.5 mmHg at 25°C
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| Index of Refraction |
1.701
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| LogP |
1.16
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
8
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| Complexity |
165
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| Defined Atom Stereocenter Count |
0
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| InChi Key |
QGSRKGWCQSATCL-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C3Cl2OS2/c4-1-2(5)7-8-3(1)6
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| Chemical Name |
4,5-dichlorodithiol-3-one
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| Synonyms |
4,5-Dichloro-3H-1,2-dithiol-3-one; Dichloro-1,2-dithiacyclopentenone
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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|---|---|
| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
Products are for research use only; We do not sell to patients
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