AromaDb: A Database of Plant's Aroma Molecules

4,5-Dihydro-3-mercapto-2-methylfuran Details

: IUPAC Name
2-Methyl-4,5-dihydrofuran-3-thiol
:Chemical Class
:CAS Registry Number
26486-13-5
:Description

:Fragrance Type
floral

Physical and Chemical properties

PUBCHEM ID526177
Molecular Weight (mg/mol)116.185
Molecular FormulaC5H8OS
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
IUPAC Name2-Methyl-4,5-dihydrofuran-3-thiol
Canonical SMILESC/C1=C(S)/CCO1
PUBCHEM IUPAC INCHIKEYIHRSRTFITLMUQC-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-0.274

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA20.23
BBB Level4
Absorption Level1
EXT PPB#Prediction0
AlogP980.631
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.815394
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 26486-13-5
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 26486-13-5 4,5-Dihydro-3-mercapto-2-methylfuran

Compound Image


2D Structure

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