4-phenoxybenzene-1-thiol

• ChemBase ID: 816108
• Molecular Formular: C12H10OS
• Molecular Mass: 202.2722
• Monoisotopic Mass: 202.04523594
• SMILES: Sc1ccc(cc1)Oc1ccccc1
• Canonical SMILES: Sc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C12H10OS/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,14H
• InChIKey: VUFOTXYLUWEYFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxybenzene-1-thiol
• IUPAC Traditional name: 4-phenoxybenzenethiol
• Synonyms: 4-PHENOXYTHIOPHENOL

Database IDs

• CAS Number: 38778-05-1

CALCULATED PROPERTIES

• Acid pKa: 6.085717
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.4707165
• LogD (pH = 7.4): 2.480539
• Log P: 3.5667403
• Molar Refractivity: 60.3086 cm^3
• Polarizability: 23.72829 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%