5-[(methylsulfanyl)methyl]furan-2-carboxylic acid

• ChemBase ID: 235925
• Molecular Formular: C7H8O3S
• Molecular Mass: 172.20162
• Monoisotopic Mass: 172.01941512
• SMILES: c1(oc(cc1)CSC)C(=O)O
• Canonical SMILES: CSCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C7H8O3S/c1-11-4-5-2-3-6(10-5)7(8)9/h2-3H,4H2,1H3,(H,8,9)
• InChIKey: XGXXQCKZGHPNSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(methylsulfanyl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(methylsulfanyl)methyl]furan-2-carboxylic acid
• Synonyms: 5-[(methylthio)methyl]-2-furoic acid

Database IDs

• CAS Number: 94084-70-5
• MDL Number: MFCD06342758
• PubChem SID: 164291835
• PubChem CID: 2080982

CALCULATED PROPERTIES

• Acid pKa: 3.1149952
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0305184
• LogD (pH = 7.4): -2.1330419
• Log P: 1.3261979
• Molar Refractivity: 43.2321 cm^3
• Polarizability: 16.33764 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 1.769

Product Information

• Purity: 95%