5-[(methylsulfanyl)methyl]furan-2-carbaldehyde

• ChemBase ID: 258739
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: o1c(ccc1CSC)C=O
• Canonical SMILES: CSCc1ccc(o1)C=O
• InChI: InChI=1S/C7H8O2S/c1-10-5-7-3-2-6(4-8)9-7/h2-4H,5H2,1H3
• InChIKey: RSOMHZIAWGSUFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(methylsulfanyl)methyl]furan-2-carbaldehyde
• IUPAC Traditional name: 5-[(methylsulfanyl)methyl]furan-2-carbaldehyde
• Synonyms: 5-[(methylsulfanyl)methyl]furan-2-carbaldehyde

Database IDs

• MDL Number: MFCD11857865
• PubChem SID: 164314649
• PubChem CID: 39870752

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3811173
• LogD (pH = 7.4): 1.3811173
• Log P: 1.3811173
• Molar Refractivity: 42.5599 cm^3
• Polarizability: 15.851408 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.379

Product Information

• Purity: 95%