3-(benzyloxy)benzene-1-thiol

• ChemBase ID: 800399
• Molecular Formular: C13H12OS
• Molecular Mass: 216.29878
• Monoisotopic Mass: 216.060886
• SMILES: c1(cc(ccc1)OCc1ccccc1)S
• Canonical SMILES: Sc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C13H12OS/c15-13-8-4-7-12(9-13)14-10-11-5-2-1-3-6-11/h1-9,15H,10H2
• InChIKey: ZXDKMWKLTPCOOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)benzene-1-thiol
• IUPAC Traditional name: 3-(benzyloxy)benzenethiol
• Synonyms: 3-(benzyloxy)benzenethiol

Database IDs

• CAS Number: 431878-96-5

CALCULATED PROPERTIES

• Acid pKa: 6.2692685
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.567788
• LogD (pH = 7.4): 2.6494563
• Log P: 3.6332548
• Molar Refractivity: 65.1436 cm^3
• Polarizability: 25.51339 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%