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

• ChemBase ID: 246346
• Molecular Formular: C14H16O2S
• Molecular Mass: 248.34064
• Monoisotopic Mass: 248.08710075
• SMILES: C1(=C(Sc2ccc(cc2)C)CCCC1)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)SC1=C(CCCC1)C(=O)O
• InChI: InChI=1S/C14H16O2S/c1-10-6-8-11(9-7-10)17-13-5-3-2-4-12(13)14(15)16/h6-9H,2-5H2,1H3,(H,15,16)
• InChIKey: MFHATTUTORSNSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660814
• PubChem SID: 164302256
• PubChem CID: 4961932

CALCULATED PROPERTIES

• Acid pKa: 4.5645304
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7235818
• LogD (pH = 7.4): 0.94952875
• Log P: 3.7056181
• Molar Refractivity: 72.5125 cm^3
• Polarizability: 27.569508 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 4.8

Product Information

• Purity: 95%