Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44734
Common Name:	N-Nitrosothialdine
Systematic Name:	2,4,6-trimethyl-5-nitroso-1,3,5-dithiazinane
RefMet Name:	N-Nitrosothialdine
Synonyms:	[PubChem Synonyms]
Exact Mass:	192.0391 (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:	C6H12N2OS2
InChIKey:	HAKZNKDZKQNRNW-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azacyclic compounds [C0004139]
ClassyFire subclass:	Dithiazinanes [C0004198]
ClassyFire direct parent:	1,3,5-dithiazinanes [C0004199]
SMILES:	CC1N(C(C)SC(C)S1)N=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	54779
HMDB ID:	HMDB0031186
Chemspider ID:	49470
EPA CompTox DB:	DTXCID101063

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	165.17 Å3 molecule-1
Toplogical Polar Sufrace Area:	32.67 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	3.35
Molar Refractivity:	52.74
Fraction sp3 Carbons:	1.00
sp3 Carbons:	6

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