3-methyl-4,5-dihydro-1,2,4-oxadiazole-5-thione

• ChemBase ID: 268847
• Molecular Formular: C3H4N2OS
• Molecular Mass: 116.14166
• Monoisotopic Mass: 116.00443376
• SMILES: [nH]1c(=S)onc1C
• Canonical SMILES: Cc1noc(=S)[nH]1
• InChI: InChI=1S/C3H4N2OS/c1-2-4-3(7)6-5-2/h1H3,(H,4,5,7)
• InChIKey: XCUUXCDIVKRONM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4,5-dihydro-1,2,4-oxadiazole-5-thione
• IUPAC Traditional name: 3-methyl-4H-1,2,4-oxadiazole-5-thione
• Synonyms: 3-methyl-4,5-dihydro-1,2,4-oxadiazole-5-thione

Database IDs

• MDL Number: MFCD16990623
• PubChem SID: 164324757
• PubChem CID: 21850479

CALCULATED PROPERTIES

• Acid pKa: 11.101924
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6973041
• LogD (pH = 7.4): 0.69722867
• Log P: 0.6973051
• Molar Refractivity: 29.2067 cm^3
• Polarizability: 11.556383 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.624

Product Information

• Purity: 95%