4-methoxynaphthalene-1-thiol

• ChemBase ID: 267054
• Molecular Formular: C11H10OS
• Molecular Mass: 190.2615
• Monoisotopic Mass: 190.04523594
• SMILES: c12c(c(ccc1S)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)S
• InChI: InChI=1S/C11H10OS/c1-12-10-6-7-11(13)9-5-3-2-4-8(9)10/h2-7,13H,1H3
• InChIKey: BLVIRJJIFUEJPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxynaphthalene-1-thiol
• IUPAC Traditional name: 4-methoxynaphthalene-1-thiol
• Synonyms: 4-methoxynaphthalene-1-thiol

Database IDs

• MDL Number: MFCD11204081
• PubChem SID: 164322964
• PubChem CID: 14668745

CALCULATED PROPERTIES

• Acid pKa: 6.4650464
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8553298
• LogD (pH = 7.4): 2.03702
• Log P: 2.8982584
• Molar Refractivity: 56.9812 cm^3
• Polarizability: 23.477436 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 3.713

Product Information

• Purity: 95%