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

• ChemBase ID: 253525
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: n1c(onc1C)CSc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)SCc1onc(n1)C
• InChI: InChI=1S/C11H10N2O3S/c1-7-12-10(16-13-7)6-17-9-4-2-8(3-5-9)11(14)15/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: SSBNRJMZYYGHKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040563
• PubChem SID: 164309435
• PubChem CID: 16227874

CALCULATED PROPERTIES

• Acid pKa: 4.0864305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.65622854
• LogD (pH = 7.4): -1.0463011
• Log P: 2.0833638
• Molar Refractivity: 65.4008 cm^3
• Polarizability: 24.07575 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.697

Product Information

• Purity: 95%