1-(2,6-difluorophenyl)ethane-1-thiol

• ChemBase ID: 263948
• Molecular Formular: C8H8F2S
• Molecular Mass: 174.2109264
• Monoisotopic Mass: 174.0314777
• SMILES: c1(c(F)cccc1F)C(S)C
• Canonical SMILES: CC(c1c(F)cccc1F)S
• InChI: InChI=1S/C8H8F2S/c1-5(11)8-6(9)3-2-4-7(8)10/h2-5,11H,1H3
• InChIKey: FWGZRDJPANFTGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-difluorophenyl)ethane-1-thiol
• IUPAC Traditional name: 1-(2,6-difluorophenyl)ethanethiol
• Synonyms: 1-(2,6-difluorophenyl)ethane-1-thiol

Database IDs

• MDL Number: MFCD10693856
• PubChem SID: 164319858
• PubChem CID: 43124136

CALCULATED PROPERTIES

• Acid pKa: 9.772619
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.055445
• LogD (pH = 7.4): 3.0537612
• Log P: 3.0554664
• Molar Refractivity: 43.8033 cm^3
• Polarizability: 16.428364 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.009

Product Information

• Purity: 95%