(2-methoxy-5-methylphenyl)methanethiol

• ChemBase ID: 237735
• Molecular Formular: C9H12OS
• Molecular Mass: 168.25598
• Monoisotopic Mass: 168.060886
• SMILES: c1(c(ccc(c1)C)OC)CS
• Canonical SMILES: SCc1cc(C)ccc1OC
• InChI: InChI=1S/C9H12OS/c1-7-3-4-9(10-2)8(5-7)6-11/h3-5,11H,6H2,1-2H3
• InChIKey: QLXRNZYPPVQWAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxy-5-methylphenyl)methanethiol
• IUPAC Traditional name: (2-methoxy-5-methylphenyl)methanethiol
• Synonyms: (2-methoxy-5-methylphenyl)methanethiol

Database IDs

• MDL Number: MFCD09815091
• PubChem SID: 164293645
• PubChem CID: 24688690

CALCULATED PROPERTIES

• Acid pKa: 9.90701
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8129997
• LogD (pH = 7.4): 2.8117635
• Log P: 2.8130155
• Molar Refractivity: 50.4069 cm^3
• Polarizability: 19.513382 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.832

Product Information

• Purity: 95%