5-methoxy-2,1,3-benzothiadiazole

• ChemBase ID: 83992
• Molecular Formular: C7H6N2OS
• Molecular Mass: 166.20034
• Monoisotopic Mass: 166.02008382
• SMILES: s1nc2c(n1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nsn2
• InChI: InChI=1S/C7H6N2OS/c1-10-5-2-3-6-7(4-5)9-11-8-6/h2-4H,1H3
• InChIKey: XAPHRZKQDIJZDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-methoxy-2,1,3-benzothiadiazole
• Synonyms: 5-Methoxy-2,1,3-benzothiadiazole

Database IDs

• CAS Number: 1753-76-0
• MDL Number: MFCD00173947
• PubChem SID: 162071108
• PubChem CID: 2781245

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9592032
• LogD (pH = 7.4): 1.9592036
• Log P: 1.9592036
• Molar Refractivity: 43.0036 cm^3
• Polarizability: 17.30579 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-83°C

Safety Information

• Storage Warning: Harmful/Irritant