5-chloro-1,2,3-thiadiazole-4-carbaldehyde

• ChemBase ID: 74706
• Molecular Formular: C3HClN2OS
• Molecular Mass: 148.57084
• Monoisotopic Mass: 147.94981134
• SMILES: n1nc(c(s1)Cl)C=O
• Canonical SMILES: Clc1snnc1C=O
• InChI: InChI=1S/C3HClN2OS/c4-3-2(1-7)5-6-8-3/h1H
• InChIKey: TUKGSBUMIWKUCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,2,3-thiadiazole-4-carbaldehyde
• IUPAC Traditional name: 5-chloro-1,2,3-thiadiazole-4-carbaldehyde
• Synonyms: 5-Chlorothiadiazole-4-carboxaldehyde

Database IDs

• MDL Number: MFCD07774237
• PubChem SID: 162039625
• PubChem CID: 23161182

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7190694
• LogD (pH = 7.4): 1.7190695
• Log P: 1.7190695
• Molar Refractivity: 30.5195 cm^3
• Polarizability: 11.415085 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true