5-methyl-2,1,3-benzothiadiazole

• ChemBase ID: 43918
• Molecular Formular: C7H6N2S
• Molecular Mass: 150.20094
• Monoisotopic Mass: 150.0251692
• SMILES: c12c(nsn1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C7H6N2S/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3
• InChIKey: XDQJAYFCPRWDOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-methyl-2,1,3-benzothiadiazole
• Synonyms: 5-Methyl-2,1,3-benzothiadiazole

Database IDs

• CAS Number: 1457-93-8
• MDL Number: MFCD00173945
• PubChem SID: 162048681
• PubChem CID: 2781249

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.630296
• LogD (pH = 7.4): 2.6302962
• Log P: 2.6302962
• Molar Refractivity: 41.5816 cm^3
• Polarizability: 16.552624 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31 - 32 °C; 31-32°C
• Boiling Point: 62-64°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%