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

• ChemBase ID: 15125
• Molecular Formular: C6H8N2O3S
• Molecular Mass: 188.20432
• Monoisotopic Mass: 188.02556313
• SMILES: n1nc(oc1CC)SCC(=O)O
• Canonical SMILES: CCc1nnc(o1)SCC(=O)O
• InChI: InChI=1S/C6H8N2O3S/c1-2-4-7-8-6(11-4)12-3-5(9)10/h2-3H2,1H3,(H,9,10)
• InChIKey: GJCMPTMRMSGIAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 597545-23-8
• MDL Number: MFCD03923624
• PubChem SID: 160978432
• PubChem CID: 1080105

CALCULATED PROPERTIES

• Acid pKa: 3.472728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7604829
• LogD (pH = 7.4): -3.1259518
• Log P: 0.2574027
• Molar Refractivity: 44.5156 cm^3
• Polarizability: 16.509504 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false