Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 23:44:47 UTC |
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Update Date | 2022-03-07 02:55:46 UTC |
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HMDB ID | HMDB0038430 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene |
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Description | 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms. Based on a literature review very few articles have been published on 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene. |
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Structure | CC#CC1=CC=C(S1)C1=CC=C(S1)C=C InChI=1S/C13H10S2/c1-3-5-11-7-9-13(15-11)12-8-6-10(4-2)14-12/h4,6-9H,2H2,1H3 |
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Synonyms | Value | Source |
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5-Ethenyl-5'-(1-propynyl)-2,2'-bithiophene | HMDB | Acti-dione benzoylacetate | HMDB | Acti-dione, benzoylacetate | HMDB | Actidione, benzoylacetate | HMDB |
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Chemical Formula | C13H10S2 |
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Average Molecular Weight | 230.348 |
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Monoisotopic Molecular Weight | 230.0223917 |
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IUPAC Name | 2-(5-ethenylthiophen-2-yl)-5-(prop-1-yn-1-yl)thiophene |
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Traditional Name | 2-(5-ethenylthiophen-2-yl)-5-(prop-1-yn-1-yl)thiophene |
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CAS Registry Number | 17257-06-6 |
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SMILES | CC#CC1=CC=C(S1)C1=CC=C(S1)C=C |
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InChI Identifier | InChI=1S/C13H10S2/c1-3-5-11-7-9-13(15-11)12-8-6-10(4-2)14-12/h4,6-9H,2H2,1H3 |
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InChI Key | ZSPDHCUUQXDMTH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Bi- and oligothiophenes |
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Sub Class | Not Available |
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Direct Parent | Bi- and oligothiophenes |
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Alternative Parents | |
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Substituents | - Bithiophene
- 2,5-disubstituted thiophene
- Heteroaromatic compound
- Thiophene
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 1.3 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ue9-3490000000-6b622f7b714d78b86c58 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene 10V, Positive-QTOF | splash10-001i-0190000000-16a4574838ee27fdf77a | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene 20V, Positive-QTOF | splash10-05ai-2950000000-9274b1ae8a43d8120a02 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene 40V, Positive-QTOF | splash10-0udi-9820000000-b4e551b4973fd39ef371 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene 10V, Negative-QTOF | splash10-004i-1490000000-def981e1360a0a3b51fd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene 20V, Negative-QTOF | splash10-05ir-1930000000-1dd9d846cb752acce4ed | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene 40V, Negative-QTOF | splash10-001i-9300000000-33f8d086ab77d3d0e6d1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene 10V, Negative-QTOF | splash10-004i-0390000000-05a6dc5be8bccb06d877 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene 20V, Negative-QTOF | splash10-004i-0590000000-3218337eb2aef1be4a4a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene 40V, Negative-QTOF | splash10-001i-3910000000-d310f15bf38f5a84cd33 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene 10V, Positive-QTOF | splash10-001i-0090000000-69134dc4a938e335a16e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene 20V, Positive-QTOF | splash10-001i-0090000000-69134dc4a938e335a16e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene 40V, Positive-QTOF | splash10-0umj-5920000000-e4f4d3e74268e277d103 | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB017788 |
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KNApSAcK ID | C00057141 |
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Chemspider ID | 30777250 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 13939275 |
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PDB ID | Not Available |
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ChEBI ID | 174177 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1868321 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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