8-fluoro-3,4-dihydro-1H-2-benzothiopyran-4-one

• ChemBase ID: 243352
• Molecular Formular: C9H7FOS
• Molecular Mass: 182.2146832
• Monoisotopic Mass: 182.02016406
• SMILES: c12c(C(=O)CSC2)cccc1F
• Canonical SMILES: O=C1CSCc2c1cccc2F
• InChI: InChI=1S/C9H7FOS/c10-8-3-1-2-6-7(8)4-12-5-9(6)11/h1-3H,4-5H2
• InChIKey: DVWHBRWKXWOHEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-3,4-dihydro-1H-2-benzothiopyran-4-one
• IUPAC Traditional name: 8-fluoro-1,3-dihydro-2-benzothiopyran-4-one
• Synonyms: 8-fluoro-3,4-dihydro-1H-2-benzothiopyran-4-one

Database IDs

• MDL Number: MFCD22741195
• PubChem SID: 164299262
• PubChem CID: 71757232

CALCULATED PROPERTIES

• Acid pKa: 14.943654
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9346192
• LogD (pH = 7.4): 1.9346192
• Log P: 1.9346192
• Molar Refractivity: 47.7612 cm^3
• Polarizability: 17.913883 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.745

Product Information

• Purity: 95%