5-ethoxy-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 262091
• Molecular Formular: C4H6N2OS2
• Molecular Mass: 162.23324
• Monoisotopic Mass: 161.99215482
• SMILES: s1c(nnc1OCC)S
• Canonical SMILES: CCOc1nnc(s1)S
• InChI: InChI=1S/C4H6N2OS2/c1-2-7-3-5-6-4(8)9-3/h2H2,1H3,(H,6,8)
• InChIKey: VTFWKWQMCNWIHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-ethoxy-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-ethoxy-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD12913067
• PubChem SID: 164318001
• PubChem CID: 14996766

CALCULATED PROPERTIES

• Acid pKa: 6.3360505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.35237
• LogD (pH = 7.4): 0.46584886
• Log P: 1.4091358
• Molar Refractivity: 39.5574 cm^3
• Polarizability: 14.792023 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.499

Product Information

• Purity: 95%