6-bromo-3-methyl-3,4-dihydro-2H-1-benzothiopyran-4-one

• ChemBase ID: 270740
• Molecular Formular: C10H9BrOS
• Molecular Mass: 257.14686
• Monoisotopic Mass: 255.95574791
• SMILES: c12C(=O)C(CSc1ccc(c2)Br)C
• Canonical SMILES: CC1CSc2c(C1=O)cc(cc2)Br
• InChI: InChI=1S/C10H9BrOS/c1-6-5-13-9-3-2-7(11)4-8(9)10(6)12/h2-4,6H,5H2,1H3
• InChIKey: YKNLXTWNCLJRKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-methyl-3,4-dihydro-2H-1-benzothiopyran-4-one
• IUPAC Traditional name: 6-bromo-3-methyl-2,3-dihydro-1-benzothiopyran-4-one
• Synonyms: 6-bromo-3-methyl-3,4-dihydro-2H-1-benzothiopyran-4-one

Database IDs

• MDL Number: MFCD12132772
• PubChem SID: 164326650
• PubChem CID: 43538255

CALCULATED PROPERTIES

• Acid pKa: 15.834246
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3054132
• LogD (pH = 7.4): 3.3054132
• Log P: 3.3054132
• Molar Refractivity: 59.6065 cm^3
• Polarizability: 22.839708 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 3.621

Product Information

• Purity: 95%