2-(cyclohexylsulfanyl)-1-(2,4-dihydroxyphenyl)ethan-1-one

• ChemBase ID: 273113
• Molecular Formular: C14H18O3S
• Molecular Mass: 266.35592
• Monoisotopic Mass: 266.09766544
• SMILES: c1(c(cc(cc1)O)O)C(=O)CSC1CCCCC1
• Canonical SMILES: Oc1ccc(c(c1)O)C(=O)CSC1CCCCC1
• InChI: InChI=1S/C14H18O3S/c15-10-6-7-12(13(16)8-10)14(17)9-18-11-4-2-1-3-5-11/h6-8,11,15-16H,1-5,9H2
• InChIKey: YFTDNPRTTSPDBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohexylsulfanyl)-1-(2,4-dihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-(cyclohexylsulfanyl)-1-(2,4-dihydroxyphenyl)ethanone
• Synonyms: 2-(cyclohexylsulfanyl)-1-(2,4-dihydroxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD01104792
• PubChem SID: 164329023
• PubChem CID: 4145836

CALCULATED PROPERTIES

• Acid pKa: 7.855321
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.777153
• LogD (pH = 7.4): 3.6495647
• Log P: 3.779052
• Molar Refractivity: 74.0154 cm^3
• Polarizability: 28.659603 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.661

Product Information

• Purity: 95%