4-phenylbenzene-1-thiol

• ChemBase ID: 259971
• Molecular Formular: C12H10S
• Molecular Mass: 186.2728
• Monoisotopic Mass: 186.05032132
• SMILES: c1(c2ccccc2)ccc(S)cc1
• Canonical SMILES: Sc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C12H10S/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H
• InChIKey: KRVHFFQFZQSNLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylbenzene-1-thiol
• IUPAC Traditional name: 4-phenylbenzenethiol
• Synonyms: 4-phenylbenzene-1-thiol

Database IDs

• MDL Number: MFCD00460415
• PubChem SID: 164315881
• PubChem CID: 2760414

CALCULATED PROPERTIES

• Acid pKa: 6.762449
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.6914606
• LogD (pH = 7.4): 3.051544
• Log P: 3.7136784
• Molar Refractivity: 59.204 cm^3
• Polarizability: 24.508896 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 4.423

Product Information

• Purity: 95%