2-methyl-5-(methylsulfanyl)furan

• ChemBase ID: 87591
• Molecular Formular: C6H8OS
• Molecular Mass: 128.19212
• Monoisotopic Mass: 128.02958588
• SMILES: o1c(ccc1C)SC
• Canonical SMILES: CSc1ccc(o1)C
• InChI: InChI=1S/C6H8OS/c1-5-3-4-6(7-5)8-2/h3-4H,1-2H3
• InChIKey: RESBOJMQOGJOMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(methylsulfanyl)furan
• IUPAC Traditional name: 2-methyl-5-(methylsulfanyl)furan
• Synonyms: 2-Methyl-5-(methylthio)furan 99%; 2-Methyl-5-(methylmercapto)furan; 2-Methyl-5-(methylthio)furan; 2-甲基-5-(甲基硫代)呋喃

Database IDs

• CAS Number: 13678-59-6
• EC Number: 237-170-2
• MDL Number: MFCD01208018
• PubChem SID: 162074631
• PubChem CID: 61657

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0305607
• LogD (pH = 7.4): 2.0305607
• Log P: 2.0305607
• Molar Refractivity: 35.7333 cm^3
• Polarizability: 13.859383 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79-81°C/50mm; 79-81°C/50mm
• Flash Point: 50°C(122°F)
• Density: 1.063

Safety Information

• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• Safety Statements: 23
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P261

Product Information

• Purity: 99%