| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:09:30 UTC |
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| Update date | 2019-11-26 03:04:39 UTC |
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| Primary ID | FDB011171 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 2-(Methylthio)benzothiazole |
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| Description | 2-(methylthio)benzothiazole, also known as mtbt, is a member of the class of compounds known as benzothiazoles. Benzothiazoles are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). 2-(methylthio)benzothiazole is practically insoluble (in water) and a moderately basic compound (based on its pKa). 2-(methylthio)benzothiazole can be found in guava, which makes 2-(methylthio)benzothiazole a potential biomarker for the consumption of this food product. |
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| CAS Number | 615-22-5 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 2-(Methylmercapto)benzothiazole | ChEBI | | 2-(Methylthio)benzothiazole | ChEBI | | 2-Methylthiobenzothiazole | ChEBI | | MTBT | ChEBI | | 2-Methylsulphanyl-1,3-benzothiazole | Generator | | 2-(Methylsulfanyl)-1,3-benzothiazole | biospider | | 2-(Methylthio)-1,3-benzothiazole | biospider | | 2-(Methylthio)benzothiozole | biospider | | 2-Methyl mercaptobenzothiazole | biospider | | 2-Methylmercaptobenzothiazole | biospider | | Benzothiazole, 2-(methylthio)- | biospider | | Benzothiazole, mercapto-2-methyl- | biospider | | Benzothiazolethiol, 2-methyl- | biospider |
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| Predicted Properties | |
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| Chemical Formula | C8H7NS2 |
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| IUPAC name | 2-(methylsulfanyl)-1,3-benzothiazole |
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| InChI Identifier | InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 |
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| InChI Key | UTBVIMLZIRIFFR-UHFFFAOYSA-N |
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| Isomeric SMILES | CSC1=NC2=CC=CC=C2S1 |
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| Average Molecular Weight | 181.278 |
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| Monoisotopic Molecular Weight | 181.001990609 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzothiazoles |
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| Sub Class | Not Available |
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| Direct Parent | Benzothiazoles |
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| Alternative Parents | |
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| Substituents | - 1,3-benzothiazole
- Aryl thioether
- Alkylarylthioether
- Benzenoid
- Azole
- Thiazole
- Heteroaromatic compound
- Azacycle
- Sulfenyl compound
- Thioether
- Organic nitrogen compound
- Hydrocarbon derivative
- Organosulfur compound
- Organonitrogen compound
- Organopnictogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Ontology | No ontology term |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | C 53.00%; H 3.89%; N 7.73%; S 35.38% | DFC |
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| Melting Point | Mp 52° | DFC |
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| Boiling Point | Bp0.5 116° | DFC |
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| Experimental Water Solubility | 0.125 mg/mL at 24 oC | BROWNLEE,BG et al. (1992) |
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| Experimental logP | 3.15 | PLATFORD,RF (1983) |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | Not Available |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-053r-0900000000-14c438eaa255b27fedf3 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-1900000000-f41c672e4c5a021b81f2 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-3900000000-8ffec2db8b405253086d | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0059-0900000000-2f4825ea857a6064be1e | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-1900000000-187f1a530d3457bc3b44 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-2900000000-40654aa30147cacd9678 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0900000000-8d3225947dee6befbdd0 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0900000000-8d3225947dee6befbdd0 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03xr-4900000000-0fa382992540ac21a222 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004l-5900000000-b340660dbe052bebca59 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000x-9500000000-c06502f379ea66e728cc | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-0900000000-b702b7172885d57f90b9 | 2021-10-21 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 11989 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 1217 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | CLJ17-V:GCH92-L |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | 2-METHYL-THIO-BENZOTHIAZOLE |
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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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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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