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

• ChemBase ID: 311292
• Molecular Formular: C11H16O3S
• Molecular Mass: 228.30794
• Monoisotopic Mass: 228.08201537
• SMILES: c1(oc(c(c1)CSCCCC)C)C(=O)O
• Canonical SMILES: Cc1oc(cc1CSCCCC)C(=O)O
• InChI: InChI=1S/C11H16O3S/c1-3-4-5-15-7-9-6-10(11(12)13)14-8(9)2/h6H,3-5,7H2,1-2H3,(H,12,13)
• InChIKey: GELLZSIDRRZODN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(butylsulfanyl)methyl]-5-methylfuran-2-carboxylic acid
• IUPAC Traditional name: 4-[(butylsulfanyl)methyl]-5-methylfuran-2-carboxylic acid
• Synonyms: 4-[(butylthio)methyl]-5-methyl-2-furoic acid

Database IDs

• CAS Number: 462075-93-0
• MDL Number: MFCD00475551

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.66392505
• LogD (pH = 7.4): -0.47096688
• Log P: 2.9817865
• Molar Refractivity: 62.2731 cm^3
• Polarizability: 23.582157 Å^3
• Polar Surface Area: 50.44 Å^2