2-(cyclopentylsulfanyl)acetic acid

• ChemBase ID: 116821
• Molecular Formular: C7H12O2S
• Molecular Mass: 160.23398
• Monoisotopic Mass: 160.05580062
• SMILES: C(=O)(CSC1CCCC1)O
• Canonical SMILES: OC(=O)CSC1CCCC1
• InChI: InChI=1S/C7H12O2S/c8-7(9)5-10-6-3-1-2-4-6/h6H,1-5H2,(H,8,9)
• InChIKey: AQBGEIPMIKWXMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentylsulfanyl)acetic acid
• IUPAC Traditional name: (cyclopentylsulfanyl)acetic acid
• Synonyms: (cyclopentylthio)acetic acid

Database IDs

• CAS Number: 52363-14-1
• MDL Number: MFCD09944389
• PubChem SID: 162101652
• PubChem CID: 15728315

CALCULATED PROPERTIES

• Acid pKa: 4.530345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5246741
• LogD (pH = 7.4): -1.2469087
• Log P: 1.5373749
• Molar Refractivity: 41.6355 cm^3
• Polarizability: 16.492535 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.886
• Hydrophobicity(logP): 1.678

Product Information

• Purity: 95%; 95+%