Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69627
Common Name:	2-Tetrahydrothiopheneacetic acid
Systematic Name:	2-tetrahydrothiophen-2-ylacetic acid
RefMet Name:	2-Tetrahydrothiopheneacetic acid
Synonyms:	THTA; AC1L9DZ8; SureCN7351893; 2-(thiolan-2-yl)acetic acid; AKOS006380179 [PubChem Synonyms]
Exact Mass:	146.0402 (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:	C6H10O2S
InChIKey:	YNFYCBDMMKUYKX-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Thiolanes [C0000233]
ClassyFire subclass:	Thiolanes [C0000233]
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
SMILES:	C1CC(CC(=O)O)SC1
Studies:	Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms:	9
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	133.45 Å3 molecule-1
Toplogical Polar Sufrace Area:	37.30 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	1.93
Molar Refractivity:	38.73
Fraction sp3 Carbons:	0.83
sp3 Carbons:	5

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