5-(pyridin-3-yl)-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 42302
• Molecular Formular: C7H5N3OS
• Molecular Mass: 179.1991
• Monoisotopic Mass: 179.0153328
• SMILES: o1c(nnc1S)c1cnccc1
• Canonical SMILES: Sc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C7H5N3OS/c12-7-10-9-6(11-7)5-2-1-3-8-4-5/h1-4H,(H,10,12)
• InChIKey: QBLWWQDTKCIRSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-3-yl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(pyridin-3-yl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(3-Pyridinyl)-1,3,4-oxadiazole-2-thiol; 5-Pyridin-3-yl-[1,3,4]oxadiazole-2-thiol; 5-(3-Pyridinyl)-1,3,4-oxadiazole-2(3H)-thione; 5-(3-Pyridyl)-1,3,4-oxadiazole-2-thiol; 5-(pyridin-3-yl)-1,3,4-oxadiazole-2-thiol; 5-(3-吡啶基)-1,3,4-噁二唑-2(3H)-硫酮; 5-(3-吡啶基)-1,3,4-噁二唑-2-硫醇

Database IDs

• CAS Number: 3690-46-8
• MDL Number: MFCD00139080
• PubChem SID: 162047065; 24885593
• PubChem CID: 659750

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.51390207
• LogD (pH = 7.4): -0.10059951
• Log P: 0.53924054
• Molar Refractivity: 57.4114 cm^3
• Polarizability: 17.918676 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 6.796009
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 229 - 231 °C; 229-231°C; 231 °C (dec.); 237 - 239°C
• Partition Coefficient: 2.152
• Hydrophobicity(logP): 0.652

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C7H5N3OS

DETAILS

Sigma Aldrich - 680788

Packaging
5 g in glass bottle