2-[(3-phenyl-1,2,4-oxadiazol-5-yl)sulfanyl]acetic acid

• ChemBase ID: 247627
• Molecular Formular: C10H8N2O3S
• Molecular Mass: 236.24712
• Monoisotopic Mass: 236.02556313
• SMILES: n1c(noc1SCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CSc1onc(n1)c1ccccc1
• InChI: InChI=1S/C10H8N2O3S/c13-8(14)6-16-10-11-9(12-15-10)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)
• InChIKey: RTJIRQSSLPUVKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(3-phenyl-1,2,4-oxadiazol-5-yl)sulfanyl]acetic acid
• Synonyms: 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)sulfanyl]acetic acid

Database IDs

• MDL Number: MFCD01106399
• PubChem SID: 164303537
• PubChem CID: 4381060

CALCULATED PROPERTIES

• Acid pKa: 3.9766047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1443719
• LogD (pH = 7.4): -0.5213903
• Log P: 2.6768887
• Molar Refractivity: 70.5496 cm^3
• Polarizability: 23.042717 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.975

Product Information

• Purity: 95%