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

• ChemBase ID: 241638
• Molecular Formular: C7H10N2O3S
• Molecular Mass: 202.2309
• Monoisotopic Mass: 202.04121319
• SMILES: n1c(noc1CCC(=O)O)CSC
• Canonical SMILES: CSCc1noc(n1)CCC(=O)O
• InChI: InChI=1S/C7H10N2O3S/c1-13-4-5-8-6(12-9-5)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
• InChIKey: IUNZNIJMQDFHAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16849897
• PubChem SID: 164297548
• PubChem CID: 62691705

CALCULATED PROPERTIES

• Acid pKa: 3.937257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.70730025
• LogD (pH = 7.4): -2.3581371
• Log P: 0.86311823
• Molar Refractivity: 49.1127 cm^3
• Polarizability: 18.367092 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.227

Product Information

• Purity: 95%