5-[2-(methylsulfanyl)phenyl]-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 40600
• Molecular Formular: C9H8N2OS2
• Molecular Mass: 224.30262
• Monoisotopic Mass: 224.00780489
• SMILES: c1(oc(nn1)S)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1c1nnc(o1)S
• InChI: InChI=1S/C9H8N2OS2/c1-14-7-5-3-2-4-6(7)8-10-11-9(13)12-8/h2-5H,1H3,(H,11,13)
• InChIKey: FWDJIBHZKZYFRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(methylsulfanyl)phenyl]-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-[2-(methylsulfanyl)phenyl]-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-[2-(Methylsulfanyl)phenyl]-1,3,4-oxadiazol-2-ylhydrosulfide

Database IDs

• MDL Number: MFCD00974931
• PubChem SID: 162045363
• PubChem CID: 2764158

CALCULATED PROPERTIES

• Acid pKa: 7.1467223
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3758097
• LogD (pH = 7.4): 1.9674784
• Log P: 2.3851302
• Molar Refractivity: 72.3272 cm^3
• Polarizability: 23.686998 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 231 °C; 230-231°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%