2-methyl-1,3-benzothiazole-6-carbonitrile

• ChemBase ID: 245070
• Molecular Formular: C9H6N2S
• Molecular Mass: 174.22234
• Monoisotopic Mass: 174.0251692
• SMILES: n1c(sc2c1ccc(C#N)c2)C
• Canonical SMILES: N#Cc1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C9H6N2S/c1-6-11-8-3-2-7(5-10)4-9(8)12-6/h2-4H,1H3
• InChIKey: BSQUFWQEXRABMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-benzothiazole-6-carbonitrile
• IUPAC Traditional name: 2-methyl-1,3-benzothiazole-6-carbonitrile
• Synonyms: 2-methyl-1,3-benzothiazole-6-carbonitrile

Database IDs

• MDL Number: MFCD16619173
• PubChem SID: 164300980
• PubChem CID: 142608

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0918796
• LogD (pH = 7.4): 2.0926232
• Log P: 2.0926328
• Molar Refractivity: 47.291 cm^3
• Polarizability: 19.214542 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.127

Product Information

• Purity: 95%