2-(4-methoxyphenoxy)ethane-1-thiol

• ChemBase ID: 266227
• Molecular Formular: C9H12O2S
• Molecular Mass: 184.25538
• Monoisotopic Mass: 184.05580062
• SMILES: c1(ccc(cc1)OCCS)OC
• Canonical SMILES: SCCOc1ccc(cc1)OC
• InChI: InChI=1S/C9H12O2S/c1-10-8-2-4-9(5-3-8)11-6-7-12/h2-5,12H,6-7H2,1H3
• InChIKey: YTUFNFKPXWZGBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenoxy)ethane-1-thiol
• IUPAC Traditional name: 2-(4-methoxyphenoxy)ethanethiol
• Synonyms: 1-methoxy-4-(2-sulfanylethoxy)benzene

Database IDs

• MDL Number: MFCD09804576
• PubChem SID: 164322137
• PubChem CID: 24689109

CALCULATED PROPERTIES

• Acid pKa: 9.962319
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0632493
• LogD (pH = 7.4): 2.0621607
• Log P: 2.0632632
• Molar Refractivity: 51.4593 cm^3
• Polarizability: 20.258158 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.502

Product Information

• Purity: 95%