4-methoxy-2-sulfanylphenol

• ChemBase ID: 236980
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: c1(cc(ccc1O)OC)S
• Canonical SMILES: COc1ccc(c(c1)S)O
• InChI: InChI=1S/C7H8O2S/c1-9-5-2-3-6(8)7(10)4-5/h2-4,8,10H,1H3
• InChIKey: SZPLALNDBUAMJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-sulfanylphenol
• IUPAC Traditional name: 4-methoxy-2-sulfanylphenol
• Synonyms: 4-methoxy-2-sulfanylphenol

Database IDs

• MDL Number: MFCD19301081
• PubChem SID: 164292890
• PubChem CID: 12787757

CALCULATED PROPERTIES

• Acid pKa: 5.7179794
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4093839
• LogD (pH = 7.4): 0.36173403
• Log P: 1.6052164
• Molar Refractivity: 42.5119 cm^3
• Polarizability: 16.496145 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.993

Product Information

• Purity: 95%