1-[(4-methylphenyl)sulfanyl]cyclopentane-1-carboxylic acid

• ChemBase ID: 235609
• Molecular Formular: C13H16O2S
• Molecular Mass: 236.32994
• Monoisotopic Mass: 236.08710075
• SMILES: C1(C(=O)O)(Sc2ccc(cc2)C)CCCC1
• Canonical SMILES: OC(=O)C1(CCCC1)Sc1ccc(cc1)C
• InChI: InChI=1S/C13H16O2S/c1-10-4-6-11(7-5-10)16-13(12(14)15)8-2-3-9-13/h4-7H,2-3,8-9H2,1H3,(H,14,15)
• InChIKey: KSYOENLPZJEDKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)sulfanyl]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-[(4-methylphenyl)sulfanyl]cyclopentane-1-carboxylic acid
• Synonyms: 1-[(4-methylphenyl)sulfanyl]cyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD14637517
• PubChem SID: 164291519
• PubChem CID: 61344748

CALCULATED PROPERTIES

• Acid pKa: 4.3005414
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.640346
• LogD (pH = 7.4): 0.9017834
• Log P: 3.8643827
• Molar Refractivity: 66.5433 cm^3
• Polarizability: 25.966208 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 3.755

Product Information

• Purity: 95%