1-[(furan-2-ylmethyl)sulfanyl]propan-1-one

• ChemBase ID: 150699
• Molecular Formular: C8H10O2S
• Molecular Mass: 170.2288
• Monoisotopic Mass: 170.04015056
• SMILES: CCC(=O)SCc1ccco1
• Canonical SMILES: CCC(=O)SCc1ccco1
• InChI: InChI=1S/C8H10O2S/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3
• InChIKey: JNVPDFNCAUOOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(furan-2-ylmethyl)sulfanyl]propan-1-one
• IUPAC Traditional name: 1-[(furan-2-ylmethyl)sulfanyl]propan-1-one
• Synonyms: Furfuryl thiopropionate; Thiopropionic acid S-furfuryl ester; S-Furfuryl thiopropionate; 硫代丙酸糠酯

Database IDs

• CAS Number: 59020-85-8
• EC Number: 261-562-2
• MDL Number: MFCD00040264
• PubChem SID: 24901656; 162244860
• PubChem CID: 62143
• FEMA ID: 3347
• Council of Europe Number: 11484
• Flavis Number: 13.063

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.902748
• LogD (pH = 7.4): 1.902748
• Log P: 1.902748
• Molar Refractivity: 45.5421 cm^3
• Polarizability: 17.739727 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 219-221°C
• Flash Point: 208.4 °F; 97°C(207°F); 98 °C
• Density: 1.108 g/mL at 25 °C(lit.); 1.1120
• Refractive Index: 1.5180; n20/D 1.518(lit.)
• Organoleptic: coffee; alliaceous (onion, garlic)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 99%
• Grade: Halal; Kosher
• Empirical Formula (Hill Notation): C8H10O2S

DETAILS

Sigma Aldrich - W334707

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle