5-methyl-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 58232
• Molecular Formular: C3H4N2OS
• Molecular Mass: 116.14166
• Monoisotopic Mass: 116.00443376
• SMILES: n1nc(oc1C)S
• Canonical SMILES: Cc1nnc(o1)S
• InChI: InChI=1S/C3H4N2OS/c1-2-4-5-3(7)6-2/h1H3,(H,5,7)
• InChIKey: ZVGKPQCCKGLQPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-methyl-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-Methyl-1,3,4-oxadiazole-2-thiol; 5-Methyl-[1,3,4]oxadiazole-2-thiol

Database IDs

• CAS Number: 31130-17-3
• MDL Number: MFCD03161246
• PubChem SID: 162062995
• PubChem CID: 1991452

CALCULATED PROPERTIES

• Acid pKa: 6.2567353
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.21202378
• LogD (pH = 7.4): -1.1360188
• Log P: -0.14479254
• Molar Refractivity: 28.9074 cm^3
• Polarizability: 10.368757 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -0.219

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%