5-(2,4-dichlorophenoxymethyl)-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 230260
• Molecular Formular: C9H6Cl2N2O2S
• Molecular Mass: 277.12714
• Monoisotopic Mass: 275.9527038
• SMILES: o1c(nnc1COc1c(cc(cc1)Cl)Cl)S
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCc1nnc(o1)S
• InChI: InChI=1S/C9H6Cl2N2O2S/c10-5-1-2-7(6(11)3-5)14-4-8-12-13-9(16)15-8/h1-3H,4H2,(H,13,16)
• InChIKey: SUHJVNSZUGQVLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dichlorophenoxymethyl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(2,4-dichlorophenoxymethyl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(2,4-dichlorophenoxymethyl)-1,3,4-oxadiazole-2-thiol

Database IDs

• CAS Number: 50848-29-8
• PubChem SID: 164286170
• PubChem CID: 854670

CALCULATED PROPERTIES

• Acid pKa: 5.986336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4628263
• LogD (pH = 7.4): 1.444885
• Log P: 2.5802004
• Molar Refractivity: 64.4791 cm^3
• Polarizability: 24.549791 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.584

Product Information

• Purity: 95%