2H,3H,4H,5H,6H-cyclopenta[d][1,3]thiazol-2-one

• ChemBase ID: 270429
• Molecular Formular: C6H7NOS
• Molecular Mass: 141.19088
• Monoisotopic Mass: 141.02483485
• SMILES: c1(=O)[nH]c2c(s1)CCC2
• Canonical SMILES: O=c1[nH]c2c(s1)CCC2
• InChI: InChI=1S/C6H7NOS/c8-6-7-4-2-1-3-5(4)9-6/h1-3H2,(H,7,8)
• InChIKey: MPBAFCASVITYMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11632169
• PubChem SID: 164326339
• PubChem CID: 43286790

CALCULATED PROPERTIES

• Acid pKa: 11.004492
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9836088
• LogD (pH = 7.4): 0.98351437
• Log P: 0.98361003
• Molar Refractivity: 39.1211 cm^3
• Polarizability: 14.406208 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 1.187

Product Information

• Purity: 95%