1-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethan-1-one

• ChemBase ID: 244661
• Molecular Formular: C8H9NOS
• Molecular Mass: 167.22816
• Monoisotopic Mass: 167.04048491
• SMILES: n1c(sc2c1CCC2)C(=O)C
• Canonical SMILES: CC(=O)c1sc2c(n1)CCC2
• InChI: InChI=1S/C8H9NOS/c1-5(10)8-9-6-3-2-4-7(6)11-8/h2-4H2,1H3
• InChIKey: LDLALUDRYCZSDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethanone
• Synonyms: 1-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethan-1-one

Database IDs

• MDL Number: MFCD18343972
• PubChem SID: 164300571
• PubChem CID: 46784924

CALCULATED PROPERTIES

• Acid pKa: 14.053521
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5812615
• LogD (pH = 7.4): 1.5812716
• Log P: 1.5812719
• Molar Refractivity: 43.5419 cm^3
• Polarizability: 16.526047 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.722

Product Information

• Purity: 95%