2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-ol

• ChemBase ID: 30087
• Molecular Formular: C4H7N3OS2
• Molecular Mass: 177.24788
• Monoisotopic Mass: 177.00305386
• SMILES: s1c(nnc1N)SCCO
• Canonical SMILES: Nc1nnc(s1)SCCO
• InChI: InChI=1S/C4H7N3OS2/c5-3-6-7-4(10-3)9-2-1-8/h8H,1-2H2,(H2,5,6)
• InChIKey: AHYDSKZMHQDNEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00097598
• PubChem SID: 160993394
• PubChem CID: 351915

CALCULATED PROPERTIES

• Acid pKa: 14.433996
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.033706125
• LogD (pH = 7.4): -0.033704404
• Log P: -0.033704344
• Molar Refractivity: 44.2906 cm^3
• Polarizability: 15.890362 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false