[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methanamine

• ChemBase ID: 53231
• Molecular Formular: C8H9N3OS
• Molecular Mass: 195.24156
• Monoisotopic Mass: 195.04663292
• SMILES: c1(c2nnc(o2)CN)ccc(s1)C
• Canonical SMILES: Cc1ccc(s1)c1nnc(o1)CN
• InChI: InChI=1S/C8H9N3OS/c1-5-2-3-6(13-5)8-11-10-7(4-9)12-8/h2-3H,4,9H2,1H3
• InChIKey: CBIFZXYCIIEHBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methanamine
• IUPAC Traditional name: [5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methanamine
• Synonyms: (5-(5-Methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl)-methanamine

Database IDs

• MDL Number: MFCD16669074
• PubChem SID: 162057994
• PubChem CID: 46835759

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0569841
• LogD (pH = 7.4): 0.40149212
• Log P: 0.60139954
• Molar Refractivity: 61.8318 cm^3
• Polarizability: 19.546038 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%