4-iodo-2,1,3-benzothiadiazole

• ChemBase ID: 80557
• Molecular Formular: C6H3IN2S
• Molecular Mass: 262.07089
• Monoisotopic Mass: 261.90616711
• SMILES: s1nc2c(n1)cccc2I
• Canonical SMILES: Ic1cccc2c1nsn2
• InChI: InChI=1S/C6H3IN2S/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H
• InChIKey: ROPRWVSWECJQIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-2,1,3-benzothiadiazole
• IUPAC Traditional name: 4-iodo-2,1,3-benzothiadiazole
• Synonyms: 4-iodo-2,1,3-benzothiadiazole

Database IDs

• CAS Number: 352018-95-2
• MDL Number: MFCD02681904
• PubChem SID: 162067677
• PubChem CID: 2776287

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0458193
• LogD (pH = 7.4): 3.0458193
• Log P: 3.0458193
• Molar Refractivity: 49.9029 cm^3
• Polarizability: 19.995571 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%