2-METHYL-3-THIOACETOXY-4,5-DIHYDROFURAN (CHEM006757)

Record Information
Version1.0
Creation Date2016-05-19 02:17:21 UTC
Update Date2026-08-23 17:28:29 UTC
Accession NumberCHEM006757
Identification
Common Name2-METHYL-3-THIOACETOXY-4,5-DIHYDROFURAN
ClassSmall Molecule
Description
A member of the class of dihydrofurans that is 4,5-dihydrofuran substituted at positions 2 and 3 by methyl and thioacetoxy groups respectively.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Methyl-3-(thioacetoxy)-4,5-dihydrofuranChEBI
2-Methyl-3-thioacetoxy-4,5-dihydrofuranChEBI
2-Methyl-4,5-dihydro-3-furanthiol acetateChEBI
4,5-Dihydro-2-methyl-3-furanthiyl acetateChEBI
Ethanethioic acid, S-(4,5-dihydro-2-methyl-3-furanyl) esterChEBI
S-(4,5-Dihydro-2-methyl-3-furyl) thioacetateChEBI
2-Methyl-4,5-dihydro-3-furanthiol acetic acidGenerator
4,5-Dihydro-2-methyl-3-furanthiyl acetic acidGenerator
Ethanethioate, S-(4,5-dihydro-2-methyl-3-furanyl) esterGenerator
S-(4,5-Dihydro-2-methyl-3-furyl) thioacetic acidGenerator
S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioic acidGenerator
3-Furanthiol, 4,5-dihydro-2-methyl-, acetateHMDB
Acetic acid, thio-, S-(4,5-dihydro-2-methyl-3-furyl) esterHMDB
FEMA 3636HMDB
S-(4,5-dihydro-2-Methyl-3-furanyl) ethanethioate, 9ciHMDB
S-(4,5-dihydro-2-Methyl-3-furyl) ethanethioateHMDB
Chemical FormulaC7H10O2S
Average Molecular Mass158.218 g/mol
Monoisotopic Mass158.040 g/mol
CAS Registry Number26486-14-6
IUPAC Name1-[(2-methyl-4,5-dihydrofuran-3-yl)sulfanyl]ethan-1-one
Traditional Name1-[(2-methyl-4,5-dihydrofuran-3-yl)sulfanyl]ethanone
SMILESCC(=O)SC1=C(C)OCC1
InChI IdentifierInChI=1S/C7H10O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H2,1-2H3
InChI KeyYDYAMYYOQBGPRX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassNot Available
Direct ParentDihydrofurans
Alternative Parents
Substituents
  • Dihydrofuran
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Oxacycle
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility10.5 g/LALOGPS
logP1.3ALOGPS
logP0.069ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.06 m³·mol⁻¹ChemAxon
Polarizability16.2 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0037786
FooDB IDFDB016930
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID20127092
ChEBI ID131456
PubChem Compound ID20831821
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.