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

• ChemBase ID: 118674
• Molecular Formular: C8H6N2O3S2
• Molecular Mass: 242.27484
• Monoisotopic Mass: 241.98198406
• SMILES: c1(oc(nn1)SCC(=O)O)c1sccc1
• Canonical SMILES: OC(=O)CSc1nnc(o1)c1cccs1
• InChI: InChI=1S/C8H6N2O3S2/c11-6(12)4-15-8-10-9-7(13-8)5-2-1-3-14-5/h1-3H,4H2,(H,11,12)
• InChIKey: DDAZVWRCOLWHLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02741525
• PubChem SID: 162102614
• PubChem CID: 865365

CALCULATED PROPERTIES

• Acid pKa: 3.6545782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.60695976
• LogD (pH = 7.4): -2.0874856
• Log P: 1.2357204
• Molar Refractivity: 67.4395 cm^3
• Polarizability: 21.82456 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.173

Product Information

• Purity: 95+%