2-(methylsulfanyl)furan

• ChemBase ID: 71215
• Molecular Formular: C5H6OS
• Molecular Mass: 114.16554
• Monoisotopic Mass: 114.01393581
• SMILES: o1c(ccc1)SC
• Canonical SMILES: CSc1ccco1
• InChI: InChI=1S/C5H6OS/c1-7-5-3-2-4-6-5/h2-4H,1H3
• InChIKey: QNQUVXCNWQTHHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)furan
• IUPAC Traditional name: 2-furanmethanethiol
• Synonyms: 2-(Methylthio)furan

Database IDs

• PubChem SID: 162103592
• PubChem CID: 139389

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8309995
• LogD (pH = 7.4): 1.8309995
• Log P: 1.8309995
• Molar Refractivity: 30.5836 cm^3
• Polarizability: 12.096223 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false