4-[(butan-2-ylsulfanyl)methyl]-5-methylfuran-2-carboxylic acid

• ChemBase ID: 14112
• Molecular Formular: C11H16O3S
• Molecular Mass: 228.30794
• Monoisotopic Mass: 228.08201537
• SMILES: c1(cc(oc1C)C(=O)O)CSC(CC)C
• Canonical SMILES: Cc1oc(cc1CSC(CC)C)C(=O)O
• InChI: InChI=1S/C11H16O3S/c1-4-7(2)15-6-9-5-10(11(12)13)14-8(9)3/h5,7H,4,6H2,1-3H3,(H,12,13)
• InChIKey: BLQZTMZQZKDDTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(butan-2-ylsulfanyl)methyl]-5-methylfuran-2-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-[(sec-butylsulfanyl)methyl]furan-2-carboxylic acid
• Synonyms: 4-[(sec-Butylsulfanyl)methyl]-5-methyl-2-furoic acid

Database IDs

• MDL Number: MFCD00754796
• PubChem SID: 160977419
• PubChem CID: 3127052

CALCULATED PROPERTIES

• Acid pKa: 3.1566975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5321527
• LogD (pH = 7.4): -0.6027386
• Log P: 2.850015
• Molar Refractivity: 62.1401 cm^3
• Polarizability: 23.583115 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false