5-[(oxolan-2-ylmethyl)amino]-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 250622
• Molecular Formular: C7H11N3OS2
• Molecular Mass: 217.31174
• Monoisotopic Mass: 217.03435399
• SMILES: s1c(nnc1S)NCC1OCCC1
• Canonical SMILES: Sc1nnc(s1)NCC1CCCO1
• InChI: InChI=1S/C7H11N3OS2/c12-7-10-9-6(13-7)8-4-5-2-1-3-11-5/h5H,1-4H2,(H,8,9)(H,10,12)
• InChIKey: WIFSGOAHPPGXIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(oxolan-2-ylmethyl)amino]-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-[(oxolan-2-ylmethyl)amino]-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-[(tetrahydrofuran-2-ylmethyl)amino]-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD07366449
• PubChem SID: 164306532
• PubChem CID: 16226785

CALCULATED PROPERTIES

• Acid pKa: 7.1350713
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0917937
• LogD (pH = 7.4): 0.6769433
• Log P: 1.1013663
• Molar Refractivity: 56.7941 cm^3
• Polarizability: 20.707466 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 1.771

Product Information

• Purity: 95%