2-{[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]sulfanyl}benzoic acid

• ChemBase ID: 253802
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: n1c(noc1C)CSc1c(C(=O)O)cccc1
• Canonical SMILES: Cc1onc(n1)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C11H10N2O3S/c1-7-12-10(13-16-7)6-17-9-5-3-2-4-8(9)11(14)15/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: IWSQNZYZCHJKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]sulfanyl}benzoic acid
• Synonyms: 2-{[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]thio}benzoic acid

Database IDs

• MDL Number: MFCD09413160
• PubChem SID: 164309712
• PubChem CID: 17490800

CALCULATED PROPERTIES

• Acid pKa: 3.3970213
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.00913421
• LogD (pH = 7.4): -1.3654859
• Log P: 2.0833638
• Molar Refractivity: 65.4008 cm^3
• Polarizability: 24.08067 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.997

Product Information

• Purity: 95%