| Common Name |
Diisopropyl dislifide
| Description |
Diisopropyl dislifide is found in fruits. Diisopropyl dislifide is a flavour ingredient. Diisopropyl dislifide is a constituent of fruit and seeds of Nigella sativa (black cumin). Poss. isolated from Brassica oleracea var. capitata, durian Durio zibethinus, guava and fried foodsDiisopropyl dislifide belongs to the family of Organic Dislifides. These are organic compounds containing a linked pair of slifur atoms.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29578 (Diisopropyl dislifide)
| Synonyms |
| Value |
Source |
2,2'-DithiodipropaneHMDB
2,5-Dimethyl-3,4-dithiahexaneHMDB
2-(Isopropyldislifanyl)propaneHMDB
Bis(1-methylethyl) dislifide, 9ciHMDB
Dislifide, bis(1-methylethyl) (9ci)HMDB
FEMA 3827HMDB
Isopropyl dislifide (8ci)HMDB
| Chemical Formlia |
C6H14S2
| Average Molecliar Weight |
150.305
| Monoisotopic Molecliar Weight |
150.053691828
| IUPAC Name |
2-(propan-2-yldislifanyl)propane
| Traditional Name |
isopropyl dislifide
| CAS Registry Number |
4253-89-8
| SMILES |
CC(C)SSC(C)C
| InChI Identifier |
InChI=1S/C6H14S2/c1-5(2)7-8-6(3)4/h5-6H,1-4H3
| InChI Key |
LZAZXBXPKRULLB-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as dialkyldislifides. These are organic compounds containing a dislifide group R-SS-R where R and R are both alkyl groups.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organoslifur compounds
| Sub Class |
Organic dislifides
| Direct Parent |
Dialkyldislifides
| Alternative Parents |
Slifenyl compounds
Hydrocarbon derivatives
| Substituents |
Dialkyldislifide
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-69 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.14 mg/mLALOGPS
logP3.55ALOGPS
logP2.79ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.37 m3·mol-1ChemAxon
Polarizability17.63 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot 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 |
FDB000734
| KNApSAcK ID |
Not Available
| Chemspider ID |
70322
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29578
| Metagene Link |
HMDB29578
| METLIN ID |
Not Available
| PubChem Compound |
77932
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Fumarate hydratase-IN-1
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: 3216901
