4-chloro-6-fluoro-2H-thiochromene-3-carbaldehyde

• ChemBase ID: 96554
• Molecular Formular: C10H6ClFOS
• Molecular Mass: 228.6704432
• Monoisotopic Mass: 227.98119171
• SMILES: S1CC(=C(c2cc(ccc12)F)Cl)C=O
• Canonical SMILES: Fc1cc2C(=C(CSc2cc1)C=O)Cl
• InChI: InChI=1S/C10H6ClFOS/c11-10-6(4-13)5-14-9-2-1-7(12)3-8(9)10/h1-4H,5H2
• InChIKey: OAEBKLVLCWGKQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-fluoro-2H-thiochromene-3-carbaldehyde
• IUPAC Traditional name: 4-chloro-6-fluoro-2H-thiochromene-3-carbaldehyde
• Synonyms: 4-chloro-6-fluoro-2H-1-benzothiine-3-carboxaldehyde

Database IDs

• MDL Number: MFCD00662538
• PubChem SID: 162083203
• PubChem CID: 2781706

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4320307
• LogD (pH = 7.4): 2.4320307
• Log P: 2.4320307
• Molar Refractivity: 57.7457 cm^3
• Polarizability: 21.454208 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true