5-[(4-methylphenyl)sulfanyl]furan-2-carbaldehyde

• ChemBase ID: 307195
• Molecular Formular: C12H10O2S
• Molecular Mass: 218.2716
• Monoisotopic Mass: 218.04015056
• SMILES: c1(oc(cc1)C=O)Sc1ccc(cc1)C
• Canonical SMILES: O=Cc1ccc(o1)Sc1ccc(cc1)C
• InChI: InChI=1S/C12H10O2S/c1-9-2-5-11(6-3-9)15-12-7-4-10(8-13)14-12/h2-8H,1H3
• InChIKey: RQCQYRQPIGDHKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methylphenyl)sulfanyl]furan-2-carbaldehyde
• IUPAC Traditional name: 5-[(4-methylphenyl)sulfanyl]furan-2-carbaldehyde
• Synonyms: 5-[(4-methylphenyl)thio]-2-furaldehyde

Database IDs

• CAS Number: 56656-92-9
• MDL Number: MFCD01963561

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5374568
• LogD (pH = 7.4): 3.5374568
• Log P: 3.5374568
• Molar Refractivity: 62.0115 cm^3
• Polarizability: 23.499136 Å^3
• Polar Surface Area: 30.21 Å^2