3-(2-bromoethyl)-4-methyl-2,3-dihydro-1,3-thiazol-2-one

• ChemBase ID: 249730
• Molecular Formular: C6H8BrNOS
• Molecular Mass: 222.10282
• Monoisotopic Mass: 220.95099688
• SMILES: c1(=O)n(c(cs1)C)CCBr
• Canonical SMILES: Cc1csc(=O)n1CCBr
• InChI: InChI=1S/C6H8BrNOS/c1-5-4-10-6(9)8(5)3-2-7/h4H,2-3H2,1H3
• InChIKey: ACLIABPJMWUSQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoethyl)-4-methyl-2,3-dihydro-1,3-thiazol-2-one
• IUPAC Traditional name: 3-(2-bromoethyl)-4-methyl-1,3-thiazol-2-one
• Synonyms: 3-(2-bromoethyl)-4-methyl-1,3-thiazol-2(3H)-one

Database IDs

• MDL Number: MFCD07323637
• PubChem SID: 164305640
• PubChem CID: 4962633

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6417433
• LogD (pH = 7.4): 1.6417433
• Log P: 1.6417433
• Molar Refractivity: 47.9741 cm^3
• Polarizability: 17.949076 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 1.291

Product Information

• Purity: 95%