| Common Name |
Diisopropyl slifide
| Description |
Diisopropyl slifide is present in simliated meat flavours derived from autolysed bakers yeastDiisopropyl slifide belongs to the family of Thioethers. These are compounds containing the ester derivative of thiocarboxylic acid,with the general structure R-S-R (R,R=alkyl,aryl).
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29579 (Diisopropyl slifide)
| Synonyms |
| Value |
Source |
2,2'-Thiobis-propaneHMDB
2,2'-Thiobispropane, 9ciHMDB
2,2'-ThiodipropaneHMDB
2,4-Dimethyl-3-thiapentaneHMDB
2-(Isopropylslifanyl)propaneHMDB
Isopropyl slifide, 8ciHMDB
Isopropyl sliphideHMDB
| Chemical Formlia |
C6H14S
| Average Molecliar Weight |
118.24
| Monoisotopic Molecliar Weight |
118.081621138
| IUPAC Name |
2-(propan-2-ylslifanyl)propane
| Traditional Name |
2,4-dimethyl-3-thiapentane
| CAS Registry Number |
625-80-9
| SMILES |
CC(C)SC(C)C
| InChI Identifier |
InChI=1S/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3
| InChI Key |
XYWDPYKBIRQXQS-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as dialkylthioethers. These are organoslifur compounds containing a thioether group that is substituted by two alkyl groups.
| Kingdom |
Organic compounds
| Super Class |
Organoslifur compounds
| Class |
Thioethers
| Sub Class |
Dialkylthioethers
| Direct Parent |
Dialkylthioethers
| Alternative Parents |
Slifenyl compounds
Hydrocarbon derivatives
| Substituents |
Dialkylthioether
Slifenyl compound
Hydrocarbon derivative
Aliphatic acyclic compound
| Molecliar Framework |
Aliphatic acyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Liquid
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point-78.1 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.84Not Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.28 mg/mLALOGPS
logP3.01ALOGPS
logP2.36ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.42 m3·mol-1ChemAxon
Polarizability14.89 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted GC-MS |
Predicted GC-MS Spectrum – GC-MSNot Available
| GC-MS |
GC-MS Spectrum – EI-Bsplash10-01ox-9100000000-42ef19203255107e712cView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Positivesplash10-014i-2900000000-93e6c963fc30022fb146View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-014i-2900000000-9cabfb654109c12a2a9aView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-002f-9000000000-1cbb885ff7a2f6f94a2fView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-014i-2900000000-6cae09bf33baca65c0cbView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-016r-8900000000-05a2875846c221a0aedeView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-004i-9000000000-db8ea5717d36d9bf09f7View in MoNA
| 1D NMR |
1H NMR SpectrumNot Available
| 1D NMR |
13C NMR SpectrumNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000735
| KNApSAcK ID |
Not Available
| Chemspider ID |
11761
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29579
| Metagene Link |
HMDB29579
| METLIN ID |
Not Available
| PubChem Compound |
12264
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: BTZ043
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 23462235
