2H,3H,4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-2-one

• ChemBase ID: 270039
• Molecular Formular: C8H11NOS
• Molecular Mass: 169.24404
• Monoisotopic Mass: 169.05613498
• SMILES: c1(=O)[nH]c2c(s1)CCCCC2
• Canonical SMILES: O=c1sc2c([nH]1)CCCCC2
• InChI: InChI=1S/C8H11NOS/c10-8-9-6-4-2-1-3-5-7(6)11-8/h1-5H2,(H,9,10)
• InChIKey: VGXLWHYMJAQRHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-2-one
• IUPAC Traditional name: 3H,4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-2-one
• Synonyms: 2H,3H,4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-2-one

Database IDs

• MDL Number: MFCD11632137
• PubChem SID: 164325949
• PubChem CID: 43286722

CALCULATED PROPERTIES

• Acid pKa: 11.004617
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8727461
• LogD (pH = 7.4): 1.8726517
• Log P: 1.8727473
• Molar Refractivity: 48.3231 cm^3
• Polarizability: 18.079998 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.305

Product Information

• Purity: 95%