5-methyl-4-(methylsulfanyl)furan-2-carboxylic acid

• ChemBase ID: 274605
• Molecular Formular: C7H8O3S
• Molecular Mass: 172.20162
• Monoisotopic Mass: 172.01941512
• SMILES: c1(cc(c(o1)C)SC)C(=O)O
• Canonical SMILES: CSc1cc(oc1C)C(=O)O
• InChI: InChI=1S/C7H8O3S/c1-4-6(11-2)3-5(10-4)7(8)9/h3H,1-2H3,(H,8,9)
• InChIKey: RPAKSZZUOAUZRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(methylsulfanyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-(methylsulfanyl)furan-2-carboxylic acid
• Synonyms: 5-methyl-4-(methylsulfanyl)furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD19381865
• PubChem SID: 164330515
• PubChem CID: 54593278

CALCULATED PROPERTIES

• Acid pKa: 3.1463037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8087132
• LogD (pH = 7.4): -1.9355658
• Log P: 1.5188538
• Molar Refractivity: 43.6137 cm^3
• Polarizability: 16.256983 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.183

Product Information

• Purity: 95%