5-[(dimethylamino)methyl]-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 236547
• Molecular Formular: C5H9N3OS
• Molecular Mass: 159.20946
• Monoisotopic Mass: 159.04663292
• SMILES: o1c(nnc1S)CN(C)C
• Canonical SMILES: CN(Cc1nnc(o1)S)C
• InChI: InChI=1S/C5H9N3OS/c1-8(2)3-4-6-7-5(10)9-4/h3H2,1-2H3,(H,7,10)
• InChIKey: QPBTXSMHGRULPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dimethylamino)methyl]-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-[(dimethylamino)methyl]-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-[(dimethylamino)methyl]-1,3,4-oxadiazole-2-thiol

Database IDs

• CAS Number: 33083-43-1
• MDL Number: MFCD06358027
• PubChem SID: 164292457
• PubChem CID: 2513350

CALCULATED PROPERTIES

• Acid pKa: 6.934112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3068502
• LogD (pH = 7.4): -0.96505654
• Log P: -0.77578527
• Molar Refractivity: 42.3364 cm^3
• Polarizability: 15.611109 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): -0.654

Product Information

• Purity: 95%