4-(pyridin-4-ylsulfanyl)phenol

• ChemBase ID: 266939
• Molecular Formular: C11H9NOS
• Molecular Mass: 203.26026
• Monoisotopic Mass: 203.04048491
• SMILES: S(c1ccncc1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)Sc1ccncc1
• InChI: InChI=1S/C11H9NOS/c13-9-1-3-10(4-2-9)14-11-5-7-12-8-6-11/h1-8,13H
• InChIKey: LDMGNZJMTUYLQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-4-ylsulfanyl)phenol
• IUPAC Traditional name: 4-(pyridin-4-ylsulfanyl)phenol
• Synonyms: 4-(pyridin-4-ylsulfanyl)phenol

Database IDs

• MDL Number: MFCD12824685
• PubChem SID: 164322849
• PubChem CID: 15080669

CALCULATED PROPERTIES

• Acid pKa: 9.256516
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5793219
• LogD (pH = 7.4): 2.6339483
• Log P: 2.6407576
• Molar Refractivity: 58.5661 cm^3
• Polarizability: 22.664858 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 2.496

Product Information

• Purity: 95%