6-methyl-1,3-benzoxazole-2-thiol

• ChemBase ID: 815868
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: c12oc(nc1ccc(c2)C)S
• Canonical SMILES: Cc1ccc2c(c1)oc(n2)S
• InChI: InChI=1S/C8H7NOS/c1-5-2-3-6-7(4-5)10-8(11)9-6/h2-4H,1H3,(H,9,11)
• InChIKey: NUMDWMDMUXZMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,3-benzoxazole-2-thiol
• IUPAC Traditional name: 6-methyl-1,3-benzoxazole-2-thiol
• Synonyms: 6-METHYL-1,3-BENZOXAZOLE-2-THIOL

Database IDs

• CAS Number: 23417-29-0

CALCULATED PROPERTIES

• Acid pKa: 7.337742
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6047153
• LogD (pH = 7.4): 2.2958598
• Log P: 2.610744
• Molar Refractivity: 45.2474 cm^3
• Polarizability: 18.6731 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%