Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46313
Common Name:	Di-2-propenyl disulfide, 9CI
Systematic Name:	3-(prop-2-en-1-yldisulfanyl)prop-1-ene
Synonyms:	[PubChem Synonyms]
Exact Mass:	146.0224 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C6H10S2
InChIKey:	PFRGXCVKLLPLIP-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=CCSSCC=C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	16590
CHEBI ID:	4488
HMDB ID:	HMDB0033966
KEGG ID:	C08369
Chemspider ID:	15730
Plant Metabolite Hub(Pmhub):	MS000019860
PhytoHub ID:	PHUB000755

Calculated physicochemical properties (?):

Heavy Atoms:	8
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	144.10 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	3.31
Molar Refractivity:	46.29
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