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

• ChemBase ID: 116043
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: n1c(onc1C)Cc1sccc1
• Canonical SMILES: Cc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C8H8N2OS/c1-6-9-8(11-10-6)5-7-3-2-4-12-7/h2-4H,5H2,1H3
• InChIKey: VYYQGPRDFZXLBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091828
• PubChem SID: 162100509
• PubChem CID: 52903745

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2308543
• LogD (pH = 7.4): 2.2308545
• Log P: 2.2308545
• Molar Refractivity: 47.351 cm^3
• Polarizability: 17.263885 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.338

Product Information

• Purity: 95+%