RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0040852
RefMet name	Thiodiglycol
Systematic name	2-[(2-hydroxyethyl)sulfanyl]ethan-1-ol
Synonyms	PubChem Synonyms
Exact mass	122.040152 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C4H10O2S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	49705 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2
InChIKey	YODZTKMDCQEPHD-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(CSCCO)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organosulfur compounds
Main Class	Dialkylthioethers
Sub Class	Dialkylthioethers
Distribution of Thiodiglycol in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Thiodiglycol
External Links
Pubchem CID	5447
ChEBI ID	75184
HMDB ID	HMDB0042033
Chemspider ID	13881956
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)