Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71634
Common Name:	5-Acetyl-4-methylthiazole
Systematic Name:	1-(4-methylthiazol-5-yl)ethanone
RefMet Name:	5-Acetyl-4-methylthiazole
Synonyms:	[PubChem Synonyms]
Exact Mass:	141.0250 (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:	C6H7NOS
InChIKey:	MBLHLRLBSIWLMG-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Aryl alkyl ketones [C0003671]
SMILES:	Cc1c(C(=O)C)scn1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	162292
HMDB ID:	HMDB0243796
EPA CompTox DB:	DTXCID40114079

Calculated physicochemical properties (?):

Heavy Atoms:	9
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	119.48 Å3 molecule-1
Toplogical Polar Sufrace Area:	29.96 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	1.65
Molar Refractivity:	36.86
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