1-{[furan-2-yl(2H2)methyl]sulfanyl}ethan-1-one

• ChemBase ID: 169517
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: c1cc(oc1)CSC(=O)C
• Canonical SMILES: CC(=O)SCc1ccco1
• InChI: InChI=1S/C7H8O2S/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3
• InChIKey: LQOUTUIIYXYBQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[furan-2-yl(^2H₂)methyl]sulfanyl}ethan-1-one
• IUPAC Traditional name: 1-{[furan-2-yl(^2H₂)methyl]sulfanyl}ethanone
• Synonyms: 2-Furfurylthiol Acetate-d2; S-Acetylfurfurylmercaptan-d2; Ethanethioic Acid-d2 S-(2-Furanylmethyl) Ester; Thioacetic Acid-d2 S-Furfuryl Ester; 2-Furanmethanethiol-d2 Acetate; Furfurylthiol-d2 Acetate; S-(2-Furanylmethyl-d2)thioacetate

Database IDs

• CAS Number: 1189712-86-4
• PubChem SID: 162263649
• PubChem CID: 57369154

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2022122
• LogD (pH = 7.4): 1.2022122
• Log P: 1.2022122
• Molar Refractivity: 40.9152 cm^3
• Polarizability: 15.902625 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether; Ethyl Acetate; Methanol
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - F864602

Labelled 2-Furfurylthiol Acetate (F864600). 2-Furfurylthiol Acetate is a sulfur-substituted furan derivative used as flavouring agent. 2-Furfurylthiol Acetate is a precursor to furfurylmercaptan which is very prone to oxidation to the disulfide. We will p

REFERENCES

• Engel, K., et al.: J. Agric. Food Chem., 39, 2249 (1991)
• Jones, M., et al.: J. Exp. Bot., 55, 1903 (1991)
• Gershater, M., et al.: J. Biol. Chem., 282, 21460 (1991)