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

• ChemBase ID: 799879
• Molecular Formular: C3H4N2OS
• Molecular Mass: 116.14166
• Monoisotopic Mass: 116.00443376
• SMILES: o1c(=S)[nH]nc1C
• Canonical SMILES: Cc1n[nH]c(=S)o1
• 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-2,3-dihydro-1,3,4-oxadiazole-2-thione
• IUPAC Traditional name: 5-methyl-3H-1,3,4-oxadiazole-2-thione
• Synonyms: 5-methyl-1,3,4-oxadiazole-2(3H)-thione

Database IDs

• CAS Number: 31130-17-3

CALCULATED PROPERTIES

• Acid pKa: 6.559858
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6653194
• LogD (pH = 7.4): 0.05121188
• Log P: 0.6973051
• Molar Refractivity: 29.2067 cm^3
• Polarizability: 11.5550585 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%