1-(2-methoxyphenyl)ethane-1-thiol

• ChemBase ID: 283429
• Molecular Formular: C9H12OS
• Molecular Mass: 168.25598
• Monoisotopic Mass: 168.060886
• SMILES: c1(c(OC)cccc1)C(S)C
• Canonical SMILES: COc1ccccc1C(S)C
• InChI: InChI=1S/C9H12OS/c1-7(11)8-5-3-4-6-9(8)10-2/h3-7,11H,1-2H3
• InChIKey: ASQWTYWCNJJRAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)ethane-1-thiol
• IUPAC Traditional name: 1-(2-methoxyphenyl)ethanethiol
• Synonyms: 1-(2-methoxyphenyl)ethane-1-thiol

Database IDs

• MDL Number: MFCD11193839
• PubChem SID: 180668960
• PubChem CID: 21580298

CALCULATED PROPERTIES

• Acid pKa: 9.802522
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6123712
• LogD (pH = 7.4): 2.6107993
• Log P: 2.6123912
• Molar Refractivity: 49.8337 cm^3
• Polarizability: 19.593773 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.642

Product Information

• Purity: 95%