AromaDb: A Database of Plant's Aroma Molecules

4,5-Dihydro-2-methyl-3-furanthiol acetate Details

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

:Fragrance Type
sulfury aroma??????

Physical and Chemical properties

PUBCHEM ID20831821
Molecular Weight (mg/mol)158.223
Molecular FormulaC7H10O2S
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
IUPAC Name2-Methyl-3-thioacetoxy-4,5-dihydrofuran
Canonical SMILESCC(=O)S/C1=C(C)/OCC1
PUBCHEM IUPAC INCHIKEYYDYAMYYOQBGPRX-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-1.699

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA29.46
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP980.597
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.54035
Ocular IrritancyMild
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 4,5-Dihydro-2-methyl-3-furanthiol acetate

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures