2-methyl-4-sulfanylphenol

• ChemBase ID: 172677
• Molecular Formular: C7H8OS
• Molecular Mass: 140.20282
• Monoisotopic Mass: 140.02958588
• SMILES: c1c(cc(c(c1)O)C)S
• Canonical SMILES: Sc1ccc(c(c1)C)O
• InChI: InChI=1S/C7H8OS/c1-5-4-6(9)2-3-7(5)8/h2-4,8-9H,1H3
• InChIKey: UMJGOCMSBZWCNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-sulfanylphenol
• IUPAC Traditional name: 2-methyl-4-sulfanylphenol
• Synonyms: 4-Mercapto-2-methylphenol; 4-Mercapto-O-cresol; 4-mercapto-2-methylphenol

Database IDs

• CAS Number: 32281-01-9
• PubChem SID: 164228587
• PubChem CID: 11320974

CALCULATED PROPERTIES

• Acid pKa: 6.2863483
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.213177
• LogD (pH = 7.4): 1.3026791
• Log P: 2.276309
• Molar Refractivity: 41.0899 cm^3
• Polarizability: 15.73671 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light Yellow Solid

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - M225225

Intermediate in the preparation of various benzotriazoles

REFERENCES

• Shen, L., et al.: J. Med. Chem., 50, 3954 (2007)