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

• ChemBase ID: 57719
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: n1c(oc2c1cc(cc2)C)S
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)S
• InChI: InChI=1S/C8H7NOS/c1-5-2-3-7-6(4-5)9-8(11)10-7/h2-4H,1H3,(H,9,11)
• InChIKey: SSWZUOXLFTXIEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3-benzoxazole-2-thiol
• IUPAC Traditional name: 5-methyl-1,3-benzoxazole-2-thiol
• Synonyms: 5-Methyl-1,3-benzoxazole-2-thiol; 2-mercapto-5-methylbenzoxazole

Database IDs

• CAS Number: 22876-22-8
• MDL Number: MFCD08447019
• PubChem SID: 162062482
• PubChem CID: 710258

CALCULATED PROPERTIES

• Acid pKa: 7.3381066
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.60472
• LogD (pH = 7.4): 2.2960403
• Log P: 2.610744
• Molar Refractivity: 45.2474 cm^3
• Polarizability: 18.673141 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%