5-(tert-butylsulfanyl)furan-2-carbaldehyde

• ChemBase ID: 30955
• Molecular Formular: C9H12O2S
• Molecular Mass: 184.25538
• Monoisotopic Mass: 184.05580062
• SMILES: c1(oc(cc1)C=O)SC(C)(C)C
• Canonical SMILES: O=Cc1ccc(o1)SC(C)(C)C
• InChI: InChI=1S/C9H12O2S/c1-9(2,3)12-8-5-4-7(6-10)11-8/h4-6H,1-3H3
• InChIKey: GSVYOLJFAUYHIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tert-butylsulfanyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(tert-butylsulfanyl)furan-2-carbaldehyde
• Synonyms: 5-tert-Butylsulfanyl-furan-2-carbaldehyde

Database IDs

• CAS Number: 876717-92-9
• MDL Number: MFCD07643271
• PubChem SID: 160994262
• PubChem CID: 6484264

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2061286
• LogD (pH = 7.4): 2.2061286
• Log P: 2.2061286
• Molar Refractivity: 50.9983 cm^3
• Polarizability: 19.530046 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false