| Identification |
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| YMDB ID | YMDB01478 |
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| Name | Diisopropyl sulfide |
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| Species | Saccharomyces cerevisiae |
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| Strain | Brewer's yeast |
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| Description | Diisopropyl sulfide, also known as 2,2'-thiobis-propane, belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. Based on a literature review very few articles have been published on Diisopropyl sulfide. |
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| Structure | |
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| Synonyms | - 2-(Isopropylsulfanyl)propane
- 2-(isopropylthio)propane
- 2,2'-Thiobispropane
- 2,4-Dimethyl-3-thiapentane
- Diisopropyl sulphide
- Isopropyl sulfide
- Propane, 2, 2'-thiobis-
- Propane, 2,2'-thiobis-
- 2,2'-Thiobis-propane
- 2,2'-Thiobispropane, 9ci
- 2,2'-Thiodipropane
- Isopropyl sulfide, 8ci
- Isopropyl sulphide
- 2-(Propan-2-ylsulphanyl)propane
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| CAS number | 625-80-9 |
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| Weight | Average: 118.24
Monoisotopic: 118.081621138 |
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| InChI Key | XYWDPYKBIRQXQS-UHFFFAOYSA-N |
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| InChI | InChI=1S/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3 |
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| IUPAC Name | 2-(propan-2-ylsulfanyl)propane |
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| Traditional IUPAC Name | 2,4-dimethyl-3-thiapentane |
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| Chemical Formula | C6H14S |
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| SMILES | CC(C)SC(C)C |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organosulfur compounds |
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| Class | Thioethers |
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| Sub Class | Dialkylthioethers |
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| Direct Parent | Dialkylthioethers |
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| Alternative Parents | |
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| Substituents | - Dialkylthioether
- Sulfenyl compound
- Hydrocarbon derivative
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Liquid |
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| Charge | 0 |
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| Melting point | -78.1 °C |
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| Experimental Properties | | Property | Value | Reference |
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| Water Solubility | Not Available | PhysProp | | LogP | 2.84 [HANSCH,C ET AL. (1995)] | PhysProp |
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| Predicted Properties | |
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| Biological Properties |
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| Cellular Locations | Not Available |
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| Organoleptic Properties | |
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| SMPDB Pathways | Not Available |
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| KEGG Pathways | Not Available |
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| SMPDB Reactions | Not Available |
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| KEGG Reactions | Not Available |
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| Concentrations |
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| Intracellular Concentrations | Not Available |
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| Extracellular Concentrations | Not Available |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-01ox-9100000000-42ef19203255107e712c | JSpectraViewer | MoNA | | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-01ox-9100000000-42ef19203255107e712c | JSpectraViewer | MoNA | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9100000000-c7fb9f5d47c4c3dea20c | JSpectraViewer | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-2900000000-6cae09bf33baca65c0cb | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-016r-8900000000-05a2875846c221a0aede | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-db8ea5717d36d9bf09f7 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-2900000000-4f027d081c809fc56705 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9000000000-8f8287bbd49c4be555dc | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00b9-9000000000-20b5eb569e3d041256fc | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-2900000000-93e6c963fc30022fb146 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-2900000000-9cabfb654109c12a2a9a | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002f-9000000000-1cbb885ff7a2f6f94a2f | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-2900000000-0346c9ab14c9aa4ef017 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-9300000000-99057670fb0f59852720 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-06vi-9000000000-15c3112e42424d5e9813 | JSpectraViewer | | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer |
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| References |
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| References: | - Yannai S. Dictionary of food compounds with CD-ROM: additives, flavors, and ingredients. Chapman & Hall/CRC; 2004.
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| Synthesis Reference: | Not Available |
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| External Links: | | Resource | Link |
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| CHEBI ID | Not Available | | HMDB ID | HMDB0029579 | | Pubchem Compound ID | 12264 | | Kegg ID | Not Available | | ChemSpider ID | 11761 | | FOODB ID | FDB000735 | | Wikipedia ID | Not Available | | BioCyc ID | Not Available |
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