6,7-difluoro-3,4-dihydro-2H-1-benzothiopyran-4-one

• ChemBase ID: 273301
• Molecular Formular: C9H6F2OS
• Molecular Mass: 200.2051464
• Monoisotopic Mass: 200.01074225
• SMILES: c12c(cc(c(c1)F)F)SCCC2=O
• Canonical SMILES: O=C1CCSc2c1cc(F)c(c2)F
• InChI: InChI=1S/C9H6F2OS/c10-6-3-5-8(12)1-2-13-9(5)4-7(6)11/h3-4H,1-2H2
• InChIKey: ZKHRMJIMQAGHPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-difluoro-3,4-dihydro-2H-1-benzothiopyran-4-one
• IUPAC Traditional name: 6,7-difluoro-2,3-dihydro-1-benzothiopyran-4-one
• Synonyms: 6,7-difluoro-3,4-dihydro-2H-1-benzothiopyran-4-one

Database IDs

• MDL Number: MFCD11642456
• PubChem SID: 164329211
• PubChem CID: 20148495

CALCULATED PROPERTIES

• Acid pKa: 15.282903
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2790782
• LogD (pH = 7.4): 2.2790782
• Log P: 2.2790782
• Molar Refractivity: 47.842 cm^3
• Polarizability: 17.66701 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 2.484

Product Information

• Purity: 95%