1-(3-methoxyphenyl)ethane-1-thiol

• ChemBase ID: 278490
• Molecular Formular: C9H12OS
• Molecular Mass: 168.25598
• Monoisotopic Mass: 168.060886
• SMILES: c1(cc(OC)ccc1)C(S)C
• Canonical SMILES: COc1cccc(c1)C(S)C
• InChI: InChI=1S/C9H12OS/c1-7(11)8-4-3-5-9(6-8)10-2/h3-7,11H,1-2H3
• InChIKey: STDOSWORAKPUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)ethane-1-thiol
• IUPAC Traditional name: 1-(3-methoxyphenyl)ethanethiol
• Synonyms: 1-(3-methoxyphenyl)ethane-1-thiol

Database IDs

• MDL Number: MFCD10691186
• PubChem SID: 164334400
• PubChem CID: 43124079

CALCULATED PROPERTIES

• Acid pKa: 9.825708
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6123722
• LogD (pH = 7.4): 2.610882
• Log P: 2.6123912
• Molar Refractivity: 49.8337 cm^3
• Polarizability: 19.593534 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%