1-(thiophen-2-yl)cyclohexane-1-carboxylic acid

• ChemBase ID: 118437
• Molecular Formular: C11H14O2S
• Molecular Mass: 210.29266
• Monoisotopic Mass: 210.07145069
• SMILES: C1(c2sccc2)(C(=O)O)CCCCC1
• Canonical SMILES: OC(=O)C1(CCCCC1)c1cccs1
• InChI: InChI=1S/C11H14O2S/c12-10(13)11(6-2-1-3-7-11)9-5-4-8-14-9/h4-5,8H,1-3,6-7H2,(H,12,13)
• InChIKey: TVJXMYFENIHEOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-yl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(thiophen-2-yl)cyclohexane-1-carboxylic acid
• Synonyms: 1-(2-thienyl)cyclohexanecarboxylic acid; 1-(thiophen-2-yl)cyclohexane-1-carboxylic acid

Database IDs

• CAS Number: 100058-72-8
• MDL Number: MFCD03426862
• PubChem SID: 162102950
• PubChem CID: 820724

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.7989225
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.713592
• LogD (pH = 7.4): 0.93910486
• Log P: 3.4928563
• Molar Refractivity: 55.3318 cm^3
• Polarizability: 21.67049 Å^3
• Polar Surface Area: 37.3 Å^2

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Partition Coefficient: 2.92
• Hydrophobicity(logP): 3.081

Product Information

• Purity: 95%; 95+%