4-sulfanylnaphthalen-1-ol

• ChemBase ID: 247846
• Molecular Formular: C10H8OS
• Molecular Mass: 176.23492
• Monoisotopic Mass: 176.02958588
• SMILES: c12c(c(ccc1S)O)cccc2
• Canonical SMILES: Sc1ccc(c2c1cccc2)O
• InChI: InChI=1S/C10H8OS/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H
• InChIKey: KYDWNVBQXHQXPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfanylnaphthalen-1-ol
• IUPAC Traditional name: 4-sulfanylnaphthalen-1-ol
• Synonyms: 4-sulfanylnaphthalen-1-ol

Database IDs

• MDL Number: MFCD19301479
• PubChem SID: 164303756
• PubChem CID: 10219653

CALCULATED PROPERTIES

• Acid pKa: 6.4152093
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.7045126
• LogD (pH = 7.4): 1.8586578
• Log P: 2.7523644
• Molar Refractivity: 52.4989 cm^3
• Polarizability: 21.553658 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.042

Product Information

• Purity: 95%