(4R)-6-bromo-3,4-dihydro-2H-1-benzothiopyran-4-ol

• ChemBase ID: 281750
• Molecular Formular: C9H9BrOS
• Molecular Mass: 245.13616
• Monoisotopic Mass: 243.95574791
• SMILES: c12c(SCC[C@H]2O)ccc(c1)Br
• Canonical SMILES: Brc1ccc2c(c1)[C@H](O)CCS2
• InChI: InChI=1S/C9H9BrOS/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5,8,11H,3-4H2/t8-/m1/s1
• InChIKey: WDULHIWNGMZAQT-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-6-bromo-3,4-dihydro-2H-1-benzothiopyran-4-ol
• IUPAC Traditional name: (4R)-6-bromo-3,4-dihydro-2H-1-benzothiopyran-4-ol
• Synonyms: (4R)-6-bromo-3,4-dihydro-2H-1-benzothiopyran-4-ol

Database IDs

• MDL Number: MFCD14705935
• PubChem SID: 180667281
• PubChem CID: 47003487

CALCULATED PROPERTIES

• Acid pKa: 14.243711
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4472897
• LogD (pH = 7.4): 2.4472897
• Log P: 2.4472897
• Molar Refractivity: 55.8714 cm^3
• Polarizability: 21.566534 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.527

Product Information

• Purity: 95%