Metabolomics Structure Database
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| MW REGNO: | 47370 |
| Common Name: | Di-2-propenyl sulfide |
| Systematic Name: | 3-(prop-2-en-1-ylsulfanyl)prop-1-ene |
| RefMet Name: | Di-2-propenyl sulfide |
| Synonyms: | [PubChem Synonyms] |
| Exact Mass: | |
| Formula: | C6H10S |
| InChIKey: | UBJVUCKUDDKUJF-UHFFFAOYSA-N |
| ClassyFire superclass: | Organosulfur compounds [C0000004] |
| ClassyFire class: | Allyl sulfur compounds [C0004195] |
| ClassyFire subclass: | Allyl sulfur compounds [C0004195] |
| ClassyFire direct parent: | Aliphatic acyclic compounds |
| Massbank MS spectra: | View MS spectra |
| SMILES: | C=CCSCC=C |
| Studies: | Available studies (via RefMet name) |
Select appropriate tab below to view additional details:
External database links:
| PubChem CID: | 11617 |
| CHEBI ID: | 4489 |
| HMDB ID: | HMDB0036491 |
| KEGG ID: | C08370 |
| Chemspider ID: | 11128 |
| Plant Metabolite Hub(Pmhub): | MS000012771 |
| PhytoHub ID: | PHUB000756 |
Calculated physicochemical properties (?):
| Heavy Atoms: | 7 |
| Rings: | 0 |
| Aromatic Rings: | 0 |
| Rotatable Bonds: | 4 |
| van der Waals Molecular volume: | 125.59 Å3 molecule-1 |
| Toplogical Polar Sufrace Area: | 0.00 Å2 molecule-1 |
| Hydrogen Bond Donors: | 0 |
| Hydrogen Bond Acceptors: | 0 |
| logP: | 2.66 |
| Molar Refractivity: | 38.70 |
| Fraction sp3 Carbons: | 0.33 |
| sp3 Carbons: | 2 |
References
LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200 ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
