4-(tert-butylsulfanyl)benzaldehyde

• ChemBase ID: 41499
• Molecular Formular: C11H14OS
• Molecular Mass: 194.29326
• Monoisotopic Mass: 194.07653607
• SMILES: c1c(ccc(c1)SC(C)(C)C)C=O
• Canonical SMILES: O=Cc1ccc(cc1)SC(C)(C)C
• InChI: InChI=1S/C11H14OS/c1-11(2,3)13-10-6-4-9(8-12)5-7-10/h4-8H,1-3H3
• InChIKey: RRXBEPPOMHZDBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tert-butylsulfanyl)benzaldehyde
• IUPAC Traditional name: 4-(tert-butylsulfanyl)benzaldehyde
• Synonyms: 4-(tert-Butylsulphanyl)benzaldehyde; 4-(tert-Butylthio)benzaldehyde; 4-(tert-Butylsulfanyl)benzenecarbaldehyde

Database IDs

• CAS Number: 88357-16-8
• MDL Number: MFCD08443944
• PubChem SID: 162046262
• PubChem CID: 11401312

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.056591
• LogD (pH = 7.4): 3.056591
• Log P: 3.056591
• Molar Refractivity: 59.3541 cm^3
• Polarizability: 22.645037 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%