2-[(5-tert-butyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide

• ChemBase ID: 33408
• Molecular Formular: C13H16N2O2S
• Molecular Mass: 264.34334
• Monoisotopic Mass: 264.09324876
• SMILES: n1c(oc2c1cc(C(C)(C)C)cc2)SCC(=O)N
• Canonical SMILES: NC(=O)CSc1nc2c(o1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C13H16N2O2S/c1-13(2,3)8-4-5-10-9(6-8)15-12(17-10)18-7-11(14)16/h4-6H,7H2,1-3H3,(H2,14,16)
• InChIKey: MOUCFWRHGHHKAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-tert-butyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: 2-[(5-tert-butyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
• Synonyms: 2-[(5-tert-Butyl-1,3-benzoxazol-2-yl)thio]-acetamide

Database IDs

• MDL Number: MFCD11053046
• PubChem SID: 160996715
• PubChem CID: 25219187

CALCULATED PROPERTIES

• Acid pKa: 15.136642
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5370953
• LogD (pH = 7.4): 2.5370955
• Log P: 2.5370955
• Molar Refractivity: 71.6756 cm^3
• Polarizability: 29.082867 Å^3
• Polar Surface Area: 69.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false