2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-ol

• ChemBase ID: 246479
• Molecular Formular: C5H9N3OS
• Molecular Mass: 159.20946
• Monoisotopic Mass: 159.04663292
• SMILES: s1c(nnc1N)C(O)(C)C
• Canonical SMILES: CC(c1nnc(s1)N)(O)C
• InChI: InChI=1S/C5H9N3OS/c1-5(2,9)3-7-8-4(6)10-3/h9H,1-2H3,(H2,6,8)
• InChIKey: BIUYRMJRSVCGMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-ol
• IUPAC Traditional name: 2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-ol
• Synonyms: 2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-ol

Database IDs

• MDL Number: MFCD16159289
• PubChem SID: 164302389
• PubChem CID: 61993589

CALCULATED PROPERTIES

• Acid pKa: 13.165673
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08903876
• LogD (pH = 7.4): -0.08903799
• Log P: -0.08903724
• Molar Refractivity: 40.913 cm^3
• Polarizability: 14.63005 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.786

Product Information

• Purity: 95%