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

• ChemBase ID: 118675
• Molecular Formular: C9H8N2O3S2
• Molecular Mass: 256.30142
• Monoisotopic Mass: 255.99763413
• SMILES: c1(oc(nn1)SCCC(=O)O)c1sccc1
• Canonical SMILES: OC(=O)CCSc1nnc(o1)c1cccs1
• InChI: InChI=1S/C9H8N2O3S2/c12-7(13)3-5-16-9-11-10-8(14-9)6-2-1-4-15-6/h1-2,4H,3,5H2,(H,12,13)
• InChIKey: FDXUSPKFMMUAQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07403737
• PubChem SID: 162098649
• PubChem CID: 16448324

CALCULATED PROPERTIES

• Acid pKa: 3.8080025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.014178135
• LogD (pH = 7.4): -1.5784004
• Log P: 1.680289
• Molar Refractivity: 72.0405 cm^3
• Polarizability: 23.641918 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.261

Product Information

• Purity: 95+%