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

• ChemBase ID: 76951
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: o1c(nnc1S)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nnc(o1)S
• InChI: InChI=1S/C9H8N2O2S/c1-12-7-4-2-6(3-5-7)8-10-11-9(14)13-8/h2-5H,1H3,(H,11,14)
• InChIKey: UGHZJAXROLHKEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(4-Methoxyphenyl)-1,3,4-oxadiazole-2-thiol; 5-(4-Methoxyphenyl)-1,3,4-oxadiazole-2-thiol; 5-(4-甲氧苯基)-1,3,4-噁二唑-2-硫醇

Database IDs

• CAS Number: 23766-26-9
• MDL Number: MFCD00462871
• PubChem SID: 24878949; 162041850
• PubChem CID: 683639

CALCULATED PROPERTIES

• Acid pKa: 7.0124755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5865977
• LogD (pH = 7.4): 1.1005999
• Log P: 1.5992417
• Molar Refractivity: 66.0315 cm^3
• Polarizability: 21.32166 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-208 °C(lit.); 203-208°C
• Partition Coefficient: 3.34

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C9H8N2O2S

DETAILS

Sigma Aldrich - 548960

Packaging
25 g in poly bottle