2-(1,3,4-thiadiazol-2-ylsulfanyl)acetic acid

• ChemBase ID: 260998
• Molecular Formular: C4H4N2O2S2
• Molecular Mass: 176.21676
• Monoisotopic Mass: 175.97141938
• SMILES: c1(scnn1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nncs1
• InChI: InChI=1S/C4H4N2O2S2/c7-3(8)1-9-4-6-5-2-10-4/h2H,1H2,(H,7,8)
• InChIKey: DZXGDEPWZLFUEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3,4-thiadiazol-2-ylsulfanyl)acetic acid
• IUPAC Traditional name: (1,3,4-thiadiazol-2-ylsulfanyl)acetic acid
• Synonyms: 2-(1,3,4-thiadiazol-2-ylsulfanyl)acetic acid

Database IDs

• MDL Number: MFCD06803684
• PubChem SID: 164316908
• PubChem CID: 12634693

CALCULATED PROPERTIES

• Acid pKa: 2.837659
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3813348
• LogD (pH = 7.4): -3.263639
• Log P: 0.22740845
• Molar Refractivity: 39.8536 cm^3
• Polarizability: 14.738065 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): -0.856

Product Information

• Purity: 95%