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 23:45:35 UTC |
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Update Date | 2023-02-21 17:26:35 UTC |
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HMDB ID | HMDB0038442 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-Isothiocyanato-2-(methylthio)ethane |
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Description | 1-Isothiocyanato-2-(methylthio)ethane belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. 1-Isothiocyanato-2-(methylthio)ethane has been detected, but not quantified in, brassicas. This could make 1-isothiocyanato-2-(methylthio)ethane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Isothiocyanato-2-(methylthio)ethane. |
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Structure | InChI=1S/C4H7NS2/c1-7-3-2-5-4-6/h2-3H2,1H3 |
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Synonyms | Value | Source |
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2-(methylthio)Ethyl isothiocyanate | HMDB | 1-Isothiocyanato-2-(methylsulphanyl)ethane | Generator |
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Chemical Formula | C4H7NS2 |
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Average Molecular Weight | 133.235 |
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Monoisotopic Molecular Weight | 133.001990609 |
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IUPAC Name | 1-isothiocyanato-2-(methylsulfanyl)ethane |
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Traditional Name | 1-isothiocyanato-2-(methylsulfanyl)ethane |
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CAS Registry Number | 4430-37-9 |
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SMILES | CSCCN=C=S |
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InChI Identifier | InChI=1S/C4H7NS2/c1-7-3-2-5-4-6/h2-3H2,1H3 |
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InChI Key | NRORKJAOHOBIMQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Isothiocyanates |
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Sub Class | Not Available |
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Direct Parent | Isothiocyanates |
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Alternative Parents | |
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Substituents | - Isothiocyanate
- Dialkylthioether
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Sulfenyl compound
- Thioether
- Organic nitrogen compound
- Organopnictogen compound
- 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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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 | Not Available | Not Available | 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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1-Isothiocyanato-2-(methylthio)ethane | CSCCN=C=S | 1696.7 | Standard polar | 33892256 | 1-Isothiocyanato-2-(methylthio)ethane | CSCCN=C=S | 1121.7 | Standard non polar | 33892256 | 1-Isothiocyanato-2-(methylthio)ethane | CSCCN=C=S | 1191.1 | Semi standard non polar | 33892256 |
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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 - 1-Isothiocyanato-2-(methylthio)ethane GC-MS (Non-derivatized) - 70eV, Positive | splash10-01xw-9000000000-b468ae30b7f0cd4daf83 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Isothiocyanato-2-(methylthio)ethane 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 - 1-Isothiocyanato-2-(methylthio)ethane 10V, Positive-QTOF | splash10-001i-5900000000-a9be7d58a0dd4833f950 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Isothiocyanato-2-(methylthio)ethane 20V, Positive-QTOF | splash10-005i-9500000000-1c76a987aa4e1841b823 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Isothiocyanato-2-(methylthio)ethane 40V, Positive-QTOF | splash10-056r-9000000000-5b94ac0c6a687427d450 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Isothiocyanato-2-(methylthio)ethane 10V, Negative-QTOF | splash10-0002-9200000000-899249de388b3782ddef | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Isothiocyanato-2-(methylthio)ethane 20V, Negative-QTOF | splash10-053s-9100000000-ba2a804bae29f87f1757 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Isothiocyanato-2-(methylthio)ethane 40V, Negative-QTOF | splash10-052b-9000000000-a4784e777b04919dfb87 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Isothiocyanato-2-(methylthio)ethane 10V, Negative-QTOF | splash10-0a4i-9000000000-286b63d3516de7d14a12 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Isothiocyanato-2-(methylthio)ethane 20V, Negative-QTOF | splash10-0002-9000000000-d46f3b4c03231a355166 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Isothiocyanato-2-(methylthio)ethane 40V, Negative-QTOF | splash10-0a4i-9000000000-286b63d3516de7d14a12 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Isothiocyanato-2-(methylthio)ethane 10V, Positive-QTOF | splash10-001i-9700000000-e98e08b7f3e1cf2e2ca1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Isothiocyanato-2-(methylthio)ethane 20V, Positive-QTOF | splash10-0fb9-9100000000-3195b40f0ae5bb30b280 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Isothiocyanato-2-(methylthio)ethane 40V, Positive-QTOF | splash10-052b-9000000000-b36c0c53f36a5a4ceed3 | 2021-09-22 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX 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 | FDB017800 |
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KNApSAcK ID | C00057393 |
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Chemspider ID | 9703133 |
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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 | 11528349 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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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 | Not Available |
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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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