4-methyl-2,1,3-benzothiadiazole

• ChemBase ID: 84003
• Molecular Formular: C7H6N2S
• Molecular Mass: 150.20094
• Monoisotopic Mass: 150.0251692
• SMILES: s1nc2c(n1)cccc2C
• Canonical SMILES: Cc1cccc2c1nsn2
• InChI: InChI=1S/C7H6N2S/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3
• InChIKey: IYZKISWGGPKREZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1457-92-7
• MDL Number: MFCD00126471
• PubChem SID: 162071119
• PubChem CID: 2781262

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: 16.550415 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant