3-methyl-5-nitro-1,2-benzothiazole

• ChemBase ID: 294411
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: O=[N+](c1ccc2snc(C)c2c1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2c(C)nsc2cc1
• InChI: InChI=1S/C8H6N2O2S/c1-5-7-4-6(10(11)12)2-3-8(7)13-9-5/h2-4H,1H3
• InChIKey: UUOMNUMWKBVHNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-nitro-1,2-benzothiazole
• IUPAC Traditional name: 3-methyl-5-nitro-1,2-benzothiazole
• Synonyms: 3-Methyl-5-nitrobenzoisothiazole

Database IDs

• CAS Number: 35272-19-6
• MDL Number: MFCD01830323
• PubChem SID: 180679942
• PubChem CID: 816715

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1097276
• LogD (pH = 7.4): 2.1097956
• Log P: 2.1097965
• Molar Refractivity: 49.1453 cm^3
• Polarizability: 19.273966 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%