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

• ChemBase ID: 238798
• Molecular Formular: C7H11NOS
• Molecular Mass: 157.23334
• Monoisotopic Mass: 157.05613498
• SMILES: c1(ncc(o1)C(C)(C)C)S
• Canonical SMILES: CC(c1cnc(o1)S)(C)C
• InChI: InChI=1S/C7H11NOS/c1-7(2,3)5-4-8-6(10)9-5/h4H,1-3H3,(H,8,10)
• InChIKey: OVEGODRUHBMZLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22378631
• PubChem SID: 164294708
• PubChem CID: 12251579

CALCULATED PROPERTIES

• Acid pKa: 7.1670895
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.148752
• LogD (pH = 7.4): 1.7517076
• Log P: 2.1576517
• Molar Refractivity: 42.7939 cm^3
• Polarizability: 16.67589 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 2.26

Product Information

• Purity: 95%