2-[(4-methylphenyl)sulfanyl]cyclohex-1-ene-1-carbaldehyde

• ChemBase ID: 246349
• Molecular Formular: C14H16OS
• Molecular Mass: 232.34124
• Monoisotopic Mass: 232.09218613
• SMILES: C1(=C(C=O)CCCC1)Sc1ccc(cc1)C
• Canonical SMILES: O=CC1=C(CCCC1)Sc1ccc(cc1)C
• InChI: InChI=1S/C14H16OS/c1-11-6-8-13(9-7-11)16-14-5-3-2-4-12(14)10-15/h6-10H,2-5H2,1H3
• InChIKey: URQYWSYKPFLFBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylphenyl)sulfanyl]cyclohex-1-ene-1-carbaldehyde
• IUPAC Traditional name: 2-[(4-methylphenyl)sulfanyl]cyclohex-1-ene-1-carbaldehyde
• Synonyms: 2-[(4-methylphenyl)thio]cyclohex-1-ene-1-carbaldehyde

Database IDs

• MDL Number: MFCD06660816
• PubChem SID: 164302259
• PubChem CID: 4961934

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.547002
• LogD (pH = 7.4): 3.547002
• Log P: 3.547002
• Molar Refractivity: 71.5871 cm^3
• Polarizability: 27.152065 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): 4.44

Product Information

• Purity: 95%