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

• ChemBase ID: 250818
• Molecular Formular: C9H7FOS
• Molecular Mass: 182.2146832
• Monoisotopic Mass: 182.02016406
• SMILES: c12c(SCCC1=O)c(F)ccc2
• Canonical SMILES: O=C1CCSc2c1cccc2F
• InChI: InChI=1S/C9H7FOS/c10-7-3-1-2-6-8(11)4-5-12-9(6)7/h1-3H,4-5H2
• InChIKey: DLPXAUNBZAYCFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21243-12-9
• MDL Number: MFCD07687997
• PubChem SID: 164306728
• PubChem CID: 7131540

CALCULATED PROPERTIES

• Acid pKa: 15.252442
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1363761
• LogD (pH = 7.4): 2.1363761
• Log P: 2.1363761
• Molar Refractivity: 47.6256 cm^3
• Polarizability: 17.90785 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 2.382

Product Information

• Purity: 95%