4-(cyclohexylsulfanyl)benzaldehyde

• ChemBase ID: 283457
• Molecular Formular: C13H16OS
• Molecular Mass: 220.33054
• Monoisotopic Mass: 220.09218613
• SMILES: S(c1ccc(C=O)cc1)C1CCCCC1
• Canonical SMILES: O=Cc1ccc(cc1)SC1CCCCC1
• InChI: InChI=1S/C13H16OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h6-10,12H,1-5H2
• InChIKey: WRVUNCJKERNYSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclohexylsulfanyl)benzaldehyde
• IUPAC Traditional name: 4-(cyclohexylsulfanyl)benzaldehyde
• Synonyms: 4-(cyclohexylsulfanyl)benzaldehyde

Database IDs

• MDL Number: MFCD04971070
• PubChem SID: 180668988
• PubChem CID: 19616685

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.90568
• LogD (pH = 7.4): 3.90568
• Log P: 3.90568
• Molar Refractivity: 66.5135 cm^3
• Polarizability: 25.599068 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.201

Product Information

• Purity: 95%