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

• ChemBase ID: 257792
• Molecular Formular: C6H8N2O3S
• Molecular Mass: 188.20432
• Monoisotopic Mass: 188.02556313
• SMILES: n1c(noc1C)CSCC(=O)O
• Canonical SMILES: OC(=O)CSCc1noc(n1)C
• InChI: InChI=1S/C6H8N2O3S/c1-4-7-5(8-11-4)2-12-3-6(9)10/h2-3H2,1H3,(H,9,10)
• InChIKey: IJSJYNJJRJDZNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445059
• PubChem SID: 164313702
• PubChem CID: 16228481

CALCULATED PROPERTIES

• Acid pKa: 3.6325355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.617313
• LogD (pH = 7.4): -3.1214764
• Log P: 0.24787322
• Molar Refractivity: 44.4516 cm^3
• Polarizability: 16.489716 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): -0.346

Product Information

• Purity: 95%