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

• ChemBase ID: 117193
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: C1(c2sccc2)(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1(CCCC1)c1cccs1
• InChI: InChI=1S/C10H12O2S/c11-9(12)10(5-1-2-6-10)8-4-3-7-13-8/h3-4,7H,1-2,5-6H2,(H,11,12)
• InChIKey: CZCLTIDPEQAYOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-yl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(thiophen-2-yl)cyclopentane-1-carboxylic acid
• Synonyms: 1-(2-Thienyl)cyclopentanecarboxylic acid

Database IDs

• CAS Number: 202737-46-0
• MDL Number: MFCD11518884
• PubChem SID: 162102014
• PubChem CID: 23294886

CALCULATED PROPERTIES

• Acid pKa: 4.7100215
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1938226
• LogD (pH = 7.4): 0.4161201
• Log P: 3.0482874
• Molar Refractivity: 50.7308 cm^3
• Polarizability: 19.83767 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.617

Product Information

• Purity: 95+%