furan-2-yl(methylsulfanyl)methanone

• ChemBase ID: 146164
• Molecular Formular: C6H6O2S
• Molecular Mass: 142.17564
• Monoisotopic Mass: 142.00885043
• SMILES: CSC(=O)c1ccco1
• Canonical SMILES: CSC(=O)c1ccco1
• InChI: InChI=1S/C6H6O2S/c1-9-6(7)5-3-2-4-8-5/h2-4H,1H3
• InChIKey: ISKUAGFDTRLBHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-2-yl(methylsulfanyl)methanone
• IUPAC Traditional name: furan-2-yl(methylsulfanyl)methanone
• Synonyms: Methyl 2-thiofuroate; 硫代糠酸甲酯

Database IDs

• CAS Number: 13679-61-3
• EC Number: 237-177-0
• MDL Number: MFCD00040266
• PubChem SID: 24901631; 162240363
• PubChem CID: 61662
• FEMA ID: 3311
• Council of Europe Number: 11547
• Flavis Number: 13.142

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7915989
• LogD (pH = 7.4): 1.7915989
• Log P: 1.7915989
• Molar Refractivity: 36.7699 cm^3
• Polarizability: 14.061943 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 63 °C/2 mmHg(lit.)
• Flash Point: 201.2 °F; 94 °C
• Density: 1.236 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.569(lit.)
• Organoleptic: creamy; sulfurous; alliaceous (onion, garlic)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C6H6O2S

DETAILS

Sigma Aldrich - W331104

Packaging
1 kg in glass bottle
1 sample in glass bottle
100, 250 g in glass bottle
25 g in poly bottle