Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:20 UTC |
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Update date | 2019-11-26 03:15:17 UTC |
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Primary ID | FDB017820 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1-Isothiocyanato-6-(methylsulfinyl)hexane |
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Description | 1-Isothiocyanato-6-(methylsulfinyl)hexane belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). 1-Isothiocyanato-6-(methylsulfinyl)hexane has been detected, but not quantified in, brassicas. This could make 1-isothiocyanato-6-(methylsulfinyl)hexane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Isothiocyanato-6-(methylsulfinyl)hexane. |
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CAS Number | 4430-35-7 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C8H15NOS2 |
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IUPAC name | 1-isothiocyanato-6-methanesulfinylhexane |
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InChI Identifier | InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3 |
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InChI Key | XQZVZULJKVALRI-UHFFFAOYSA-N |
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Isomeric SMILES | CS(=O)CCCCCCN=C=S |
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Average Molecular Weight | 205.341 |
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Monoisotopic Molecular Weight | 205.059505487 |
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Classification |
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Description | Belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Sulfoxides |
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Sub Class | Not Available |
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Direct Parent | Sulfoxides |
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Alternative Parents | |
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Substituents | - Sulfoxide
- Isothiocyanate
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Sulfinyl compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 1-Isothiocyanato-6-(methylsulfinyl)hexane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03di-9400000000-6c802f0595c2e8b453dd | Spectrum | Predicted GC-MS | 1-Isothiocyanato-6-(methylsulfinyl)hexane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-0a4i-5930000000-600954737a7a62a22bf4 | 2017-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-1890000000-13858a62257961c2164e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052b-4910000000-e34e1f55b92aab8ff8c2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-053r-9100000000-e8f64fb556c25a227263 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ik9-9230000000-75eed8d49b89edda18b0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-9000000000-e20a223d0703cf59e6d2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-08fr-9000000000-d2bb5112d682ca9aed66 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0w29-8090000000-45b8c15a4784ce3a5227 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-9020000000-b61299d1b2a370674b74 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-2802cb9fecedce6225b1 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a6u-4940000000-83e9c0d7d0f2786666c7 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9200000000-63cd8f60683a9936bfe9 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05fr-9000000000-ea70c8b1259eea44f28c | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 7991398 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 9815648 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB38461 |
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CRC / DFC (Dictionary of Food Compounds) ID | DDM01-I:LBF18-F |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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