4-phenyl-1,2,3-thiadiazole-5-carbonyl chloride

• ChemBase ID: 76448
• Molecular Formular: C9H5ClN2OS
• Molecular Mass: 224.6668
• Monoisotopic Mass: 223.98111147
• SMILES: n1nc(c(s1)C(=O)Cl)c1ccccc1
• Canonical SMILES: ClC(=O)c1snnc1c1ccccc1
• InChI: InChI=1S/C9H5ClN2OS/c10-9(13)8-7(11-12-14-8)6-4-2-1-3-5-6/h1-5H
• InChIKey: XJSOHHRUTCSLKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1,2,3-thiadiazole-5-carbonyl chloride
• IUPAC Traditional name: 4-phenyl-1,2,3-thiadiazole-5-carbonyl chloride
• Synonyms: 4-Phenyl-1,2,3-thiadiazole-5-carbonyl chloride

Database IDs

• MDL Number: MFCD03408006
• PubChem SID: 162041352
• PubChem CID: 18526397

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.918411
• LogD (pH = 7.4): 2.918411
• Log P: 2.918411
• Molar Refractivity: 56.019 cm^3
• Polarizability: 22.00287 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant