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

• ChemBase ID: 307206
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: o1c(nnc1S)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nnc(o1)S
• InChI: InChI=1S/C9H8N2O2S/c1-12-7-4-2-3-6(5-7)8-10-11-9(14)13-8/h2-5H,1H3,(H,11,14)
• InChIKey: SCXBGYOKNHZERF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 108413-55-4
• MDL Number: MFCD01207052

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5872227
• LogD (pH = 7.4): 1.1145089
• Log P: 1.5992417
• Molar Refractivity: 66.0315 cm^3
• Polarizability: 21.324816 Å^3
• Polar Surface Area: 48.15 Å^2