3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol

• ChemBase ID: 30086
• Molecular Formular: C5H9N3O2S2
• Molecular Mass: 207.27386
• Monoisotopic Mass: 207.01361854
• SMILES: s1c(nnc1N)SCC(O)CO
• Canonical SMILES: Nc1nnc(s1)SCC(CO)O
• InChI: InChI=1S/C5H9N3O2S2/c6-4-7-8-5(12-4)11-2-3(10)1-9/h3,9-10H,1-2H2,(H2,6,7)
• InChIKey: KJZFTWBCNSFDNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol
• IUPAC Traditional name: 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol
• Synonyms: 3-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-propane-1,2-diol

Database IDs

• MDL Number: MFCD01575946
• PubChem SID: 160993393
• PubChem CID: 6486655

CALCULATED PROPERTIES

• Acid pKa: 13.825049
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.66404104
• LogD (pH = 7.4): -0.6640395
• Log P: -0.6640393
• Molar Refractivity: 50.2531 cm^3
• Polarizability: 18.40086 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false