Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44901
Common Name:	1,4-Dithiane
Systematic Name:	1,4-dithiane
RefMet Name:	1,4-Dithiane
Synonyms:	[PubChem Synonyms]
Exact Mass:	120.0067 (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:	C4H8S2
InChIKey:	LOZWAPSEEHRYPG-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Dithianes [C0001863]
ClassyFire subclass:	Dithianes [C0001863]
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C1CSCCS1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10452
CHEBI ID:	540
HMDB ID:	HMDB0031474
KEGG ID:	C01871
Chemspider ID:	10020
Natural Products Atlas ID:	NP010361
NP-MRD ID(NMR):	NP0000782
EPA CompTox DB:	DTXCID304077
Plant Metabolite Hub(Pmhub):	MS000017378

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