| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 01:50:35 UTC |
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| Update Date | 2016-11-09 01:09:22 UTC |
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| Accession Number | CHEM004551 |
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| Identification |
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| Common Name | 2,3,-Dihydro-5,6-dimethyl-1,4-dithiin 1,1,4,4-tetraoxide |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - Clean Air Act Chemicals
- HPV EPA Chemicals
- My Exposome Chemicals
- STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 2,3-Dihydro-5,6-dimethyl-1,4-dithiine 1,1,4,4-tetraoxide | Kegg |
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| Chemical Formula | C6H10O4S2 |
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| Average Molecular Mass | 210.260 g/mol |
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| Monoisotopic Mass | 210.002 g/mol |
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| CAS Registry Number | 55290-64-7 |
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| IUPAC Name | 5,6-dimethyl-2,3-dihydro-1λ⁶,4λ⁶-dithiine-1,1,4,4-tetrone |
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| Traditional Name | dimethipin |
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| SMILES | CC1=C(C)S(=O)(=O)CCS1(=O)=O |
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| InChI Identifier | InChI=1S/C6H10O4S2/c1-5-6(2)12(9,10)4-3-11(5,7)8/h3-4H2,1-2H3 |
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| InChI Key | PHVNLLCAQHGNKU-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Organosulfur compounds |
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| Class | Sulfonyls |
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| Sub Class | Sulfones |
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| Direct Parent | Sulfones |
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| Alternative Parents | |
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| Substituents | - Sulfone
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-4190000000-d58aff9246ff2e5ef9e3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-3900000000-b0d6470aecfc8bd99fc9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9000000000-90ef7cd913a61987bf3e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-c276fa9e2c1b4a278259 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0zgi-6930000000-ada138f10b133efb23ef | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0iml-9200000000-d86b103e8d6d4fb486ff | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 41385 |
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| Kegg Compound ID | C18719 |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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