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|---|---|---|
| Other Sizes |
| Targets |
1,4-Dithiapentalene does not have a specific biological target. It is a chemical intermediate used in organic synthesis and materials science. The compound is used to prepare semiconducting polymers for electronic applications. In drug discovery, it serves as a building block for synthesizing bioactive molecules. The compound itself is not pharmacologically active.
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|---|---|
| ln Vitro |
1,4-Dithiapentalene is a chemical reagent and does not possess intrinsic in vitro biological activity. Its value lies in its utility for synthesizing semiconducting polymers and as an intermediate for pharmaceutical research. The compound is used to prepare materials with electronic properties and may be incorporated into drug discovery scaffolds. It is not directly assayed for biological effects.
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| ln Vivo |
This compound is not a pharmacologically active agent and does not have intrinsic in vivo activity. Its applications in vivo are limited to its use as a synthetic intermediate for producing drug candidates that are subsequently evaluated in animal models. The compound is not administered to animals as a test compound.
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| Enzyme Assay |
1,4-Dithiapentalene is not typically used in cell-free enzyme/receptor binding assays. Its role in drug discovery is as a synthetic building block. For compounds synthesized using this reagent, typical binding assays may be performed. These involve incubating the test compound with purified enzymes or receptors in buffered solutions, with binding affinity measured by SPR, ITC, or fluorescence-based methods.
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| Cell Assay |
Cell-based assays are not directly performed on 1,4-dithiapentalene due to its lack of biological activity. However, drug candidates synthesized from this intermediate may be tested in cellular systems. Typical studies involve culturing cells in appropriate media, treating with the synthesized compound, and assessing cell viability, proliferation, and other endpoints over 24–72 hours.
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| Animal Protocol |
In vivo animal studies are not conducted with 1,4-dithiapentalene itself, as it is a chemical reagent. Drug candidates synthesized from this intermediate may be evaluated in animal models for efficacy, pharmacokinetics, and toxicity. Typical studies involve oral or intravenous administration to rodents, with monitoring of plasma drug levels, tissue distribution, and disease-relevant endpoints. All studies follow institutional animal care guidelines.
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| ADME/Pharmacokinetics |
1,4-Dithiapentalene is a synthetic chemical reagent and is not subject to pharmacokinetic evaluation as a drug. Its physicochemical properties include a molecular weight of 140.226 g/mol and a molecular formula of C6H4S2. The compound is stable under normal storage conditions and is available in high purity (≥99.99%). It is soluble in organic solvents and is used in materials science for electronic applications.
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| Toxicity/Toxicokinetics |
The toxicological profile of 1,4-dithiapentalene has not been extensively characterized. As a sulfur-containing heterocycle, it may cause skin, eye, and respiratory tract irritation. Standard laboratory safety precautions should be observed, including the use of personal protective equipment (gloves, goggles, lab coat) and adequate ventilation. Ingestion or inhalation should be avoided.
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| Additional Infomation |
1,4-Dithiapentalene is not a drug but a valuable chemical intermediate and building block for organic synthesis and materials science. It is used in the preparation of polymers that function as semiconductors for electronic applications. The compound also serves as a pharmaceutical intermediate for laboratory research and chemical production. It is used as a biochemical reagent for life science research and as a sulfonylation reagent for organic synthesis and drug discovery. It is not approved for clinical use.
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| Molecular Formula |
C6H4S2
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|---|---|
| Molecular Weight |
140.23
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| Exact Mass |
139.975
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| CAS # |
251-41-2
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| Related CAS # |
94479-77-3
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| PubChem CID |
136063
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| Appearance |
Light yellow to brown solid powder
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| Density |
1.4±0.1 g/cm3
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| Boiling Point |
223.4±13.0 °C at 760 mmHg
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| Melting Point |
56ºC
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| Flash Point |
63.1±6.0 °C
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| Vapour Pressure |
0.1±0.4 mmHg at 25°C
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| Index of Refraction |
1.729
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| LogP |
5.31
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
8
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| Complexity |
80.5
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| Defined Atom Stereocenter Count |
0
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| SMILES |
S1C([H])=C([H])C2=C1C([H])=C([H])S2
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| InChi Key |
VJYJJHQEVLEOFL-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C6H4S2/c1-3-7-6-2-4-8-5(1)6/h1-4H
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| Chemical Name |
thieno[3,2-b]thiophene
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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) |
DMSO: 100 mg/mL (713.11 mM)
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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.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 7.1311 mL | 35.6557 mL | 71.3114 mL | |
| 5 mM | 1.4262 mL | 7.1311 mL | 14.2623 mL | |
| 10 mM | 0.7131 mL | 3.5656 mL | 7.1311 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
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.
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