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

• ChemBase ID: 16511
• Molecular Formular: C10H8N2O3S
• Molecular Mass: 236.24712
• Monoisotopic Mass: 236.02556313
• SMILES: c1(c2ccccc2)oc(nn1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C10H8N2O3S/c13-8(14)6-16-10-12-11-9(15-10)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)
• InChIKey: VKPCKQCSWWCRFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
• Synonyms: 2-((5-phenyl-1,3,4-oxadiazol-2-yl)thio)acetic acid; (5-Phenyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetic acid

Database IDs

• CAS Number: 99361-50-9
• MDL Number: MFCD01204711
• PubChem SID: 160979818
• PubChem CID: 351190

CALCULATED PROPERTIES

• Acid pKa: 4.002046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.048945278
• LogD (pH = 7.4): -1.6993229
• Log P: 1.4585724
• Molar Refractivity: 70.5496 cm^3
• Polarizability: 23.042908 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.554

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%