5-tert-butyl-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 259602
• Molecular Formular: C6H10N2OS
• Molecular Mass: 158.2214
• Monoisotopic Mass: 158.05138395
• SMILES: o1c(nnc1S)C(C)(C)C
• Canonical SMILES: CC(c1nnc(o1)S)(C)C
• InChI: InChI=1S/C6H10N2OS/c1-6(2,3)4-7-8-5(10)9-4/h1-3H3,(H,8,10)
• InChIKey: WJRXCTKOHPZBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-tert-butyl-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-tert-butyl-1,3,4-oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD06803596
• PubChem SID: 164315512
• PubChem CID: 13393053

CALCULATED PROPERTIES

• Acid pKa: 6.882807
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6377922
• LogD (pH = 7.4): 1.0727835
• Log P: 1.6547439
• Molar Refractivity: 42.6098 cm^3
• Polarizability: 15.8371105 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.108

Product Information

• Purity: 95%