5,8-difluoro-3,4-dihydro-2H-1-benzothiopyran-4-one

• ChemBase ID: 273299
• Molecular Formular: C9H6F2OS
• Molecular Mass: 200.2051464
• Monoisotopic Mass: 200.01074225
• SMILES: c12c(SCCC1=O)c(ccc2F)F
• Canonical SMILES: O=C1CCSc2c1c(F)ccc2F
• InChI: InChI=1S/C9H6F2OS/c10-5-1-2-6(11)9-8(5)7(12)3-4-13-9/h1-2H,3-4H2
• InChIKey: REMASFXZMHTLPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-difluoro-3,4-dihydro-2H-1-benzothiopyran-4-one
• IUPAC Traditional name: 5,8-difluoro-2,3-dihydro-1-benzothiopyran-4-one
• Synonyms: 5,8-difluoro-3,4-dihydro-2H-1-benzothiopyran-4-one

Database IDs

• MDL Number: MFCD12189797
• PubChem SID: 164329209
• PubChem CID: 43519089

CALCULATED PROPERTIES

• Acid pKa: 14.444894
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2790782
• LogD (pH = 7.4): 2.279078
• Log P: 2.2790782
• Molar Refractivity: 47.842 cm^3
• Polarizability: 17.678787 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.554

Product Information

• Purity: 95%