5-tert-butyl-1,3-benzoxazole-2-thiol

• ChemBase ID: 33402
• Molecular Formular: C11H13NOS
• Molecular Mass: 207.29202
• Monoisotopic Mass: 207.07178504
• SMILES: n1c(oc2c1cc(C(C)(C)C)cc2)S
• Canonical SMILES: Sc1oc2c(n1)cc(cc2)C(C)(C)C
• InChI: InChI=1S/C11H13NOS/c1-11(2,3)7-4-5-9-8(6-7)12-10(14)13-9/h4-6H,1-3H3,(H,12,14)
• InChIKey: OIOGHWZPVMHTEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-1,3-benzoxazole-2-thiol
• IUPAC Traditional name: 5-tert-butyl-1,3-benzoxazole-2-thiol
• Synonyms: 5-tert-Butyl-1,3-benzoxazole-2-thiol

Database IDs

• MDL Number: MFCD09259264
• PubChem SID: 160996709
• PubChem CID: 10798380

CALCULATED PROPERTIES

• Acid pKa: 7.580884
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6389234
• LogD (pH = 7.4): 3.4330418
• Log P: 3.6423788
• Molar Refractivity: 58.8721 cm^3
• Polarizability: 24.208458 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false