3-methanesulfonyl-5-(thiophen-2-yl)-1,2-oxazole-4-carbonitrile

• ChemBase ID: 101613
• Molecular Formular: C9H6N2O3S2
• Molecular Mass: 254.28554
• Monoisotopic Mass: 253.98198406
• SMILES: c1(c(c(on1)c1sccc1)C#N)S(=O)(=O)C
• Canonical SMILES: N#Cc1c(onc1S(=O)(=O)C)c1cccs1
• InChI: InChI=1S/C9H6N2O3S2/c1-16(12,13)9-6(5-10)8(14-11-9)7-3-2-4-15-7/h2-4H,1H3
• InChIKey: AUGCXHGHBGBAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonyl-5-(thiophen-2-yl)-1,2-oxazole-4-carbonitrile
• IUPAC Traditional name: 3-methanesulfonyl-5-(thiophen-2-yl)-1,2-oxazole-4-carbonitrile
• Synonyms: 3-(methylsulfonyl)-5-(2-thienyl)isoxazole-4-carbonitrile

Database IDs

• CAS Number: 499771-08-3
• MDL Number: MFCD00104527
• PubChem SID: 162088257
• PubChem CID: 2819349

CALCULATED PROPERTIES

• Acid pKa: 19.133362
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.973028
• LogD (pH = 7.4): 0.973028
• Log P: 0.973028
• Molar Refractivity: 59.4423 cm^3
• Polarizability: 23.864624 Å^3
• Polar Surface Area: 83.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%