Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:14:46 UTC |
---|
Update date | 2019-11-26 03:18:24 UTC |
---|
Primary ID | FDB020057 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Dihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine |
---|
Description | Dihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine belongs to the class of organic compounds known as 1,3,5-dithiazinanes. These are cyclic compounds that contain a dithiazinane ring, which is a saturated heterocycle that consisting of one nitrogen atom, two sulfur atoms at the 1-,3-, and 5- position, respectively. Dihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine is a cocoa, meaty, and peanut tasting compound. Dihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine has been detected, but not quantified in, mollusks. This could make dihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine. |
---|
CAS Number | 104691-41-0 |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C8H17NS2 |
---|
IUPAC name | 2,4-dimethyl-6-(propan-2-yl)-1,3,5-dithiazinane |
---|
InChI Identifier | InChI=1S/C8H17NS2/c1-5(2)8-9-6(3)10-7(4)11-8/h5-9H,1-4H3 |
---|
InChI Key | NOOYZCFJVKLILW-UHFFFAOYSA-N |
---|
Isomeric SMILES | CC(C)C1NC(C)SC(C)S1 |
---|
Average Molecular Weight | 191.357 |
---|
Monoisotopic Molecular Weight | 191.080240929 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as 1,3,5-dithiazinanes. These are cyclic compounds that contain a dithiazinane ring, which is a saturated heterocycle that consisting of one nitrogen atom, two sulfur atoms at the 1-,3-, and 5- position, respectively. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Azacyclic compounds |
---|
Sub Class | Dithiazinanes |
---|
Direct Parent | 1,3,5-dithiazinanes |
---|
Alternative Parents | |
---|
Substituents | - 1,3,5-dithiazinane
- Thioacetal
- Dialkylthioether
- Hemithioaminal
- Thioether
- Secondary amine
- Secondary aliphatic amine
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Amine
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Route of exposure: Source: Biological location: |
---|
Role | Industrial application: Biological role: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | |
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | Dihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004r-9800000000-1871911efda3ca057928 | Spectrum | Predicted GC-MS | Dihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Dihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000l-9300000000-cf5bced36a2a4a2f9723 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052p-8900000000-3033303da2e7a1c6ff74 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-3ea8f494475dbde58822 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001j-6900000000-70983b6e2d707cc5bbae | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ac1-9300000000-2db41f93da085fdc9a7c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-9000000000-393d0abb79ee156db254 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0900000000-8c0e93e78760671a9d92 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-2900000000-244cade76c62c507a904 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-08fu-9000000000-329ad77353a8a2480b61 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-f5e795e75a98533388a0 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9400000000-f0f6678e6f52ab508b08 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0c03-9800000000-16b7bc9cfdba03a3d1de | 2021-09-22 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 461059 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | 529052 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB40332 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | MJZ07-M:MJZ08-N |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | rw1038321 |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|