3-methyl-5-(thiophen-3-yl)-1,2,4-oxadiazole

• ChemBase ID: 116044
• Molecular Formular: C7H6N2OS
• Molecular Mass: 166.20034
• Monoisotopic Mass: 166.02008382
• SMILES: n1c(c2cscc2)onc1C
• Canonical SMILES: Cc1noc(n1)c1cscc1
• InChI: InChI=1S/C7H6N2OS/c1-5-8-7(10-9-5)6-2-3-11-4-6/h2-4H,1H3
• InChIKey: XTOXEMVKQUJMFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(thiophen-3-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-methyl-5-(thiophen-3-yl)-1,2,4-oxadiazole
• Synonyms: 3-methyl-5-(3-thienyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD21091829
• PubChem SID: 162100818
• PubChem CID: 21025701

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0944798
• LogD (pH = 7.4): 2.09448
• Log P: 2.09448
• Molar Refractivity: 53.5059 cm^3
• Polarizability: 16.183475 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.631

Product Information

• Purity: 95+%