3-(thiophen-2-yl)-1,2-oxazole

• ChemBase ID: 86025
• Molecular Formular: C7H5NOS
• Molecular Mass: 151.1857
• Monoisotopic Mass: 151.00918479
• SMILES: n1c(c2cccs2)cco1
• Canonical SMILES: o1ccc(n1)c1cccs1
• InChI: InChI=1S/C7H5NOS/c1-2-7(10-5-1)6-3-4-9-8-6/h1-5H
• InChIKey: IWMABJZZIWFKGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-yl)-1,2-oxazole
• IUPAC Traditional name: 3-(thiophen-2-yl)-1,2-oxazole
• Synonyms: 3-(Thien-2-yl)isoxazole

Database IDs

• CAS Number: 175205-65-9
• MDL Number: MFCD00068166
• PubChem SID: 162073141
• PubChem CID: 18314013

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1480148
• LogD (pH = 7.4): 2.148015
• Log P: 2.148015
• Molar Refractivity: 39.1541 cm^3
• Polarizability: 15.928508 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold