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

• ChemBase ID: 291900
• Molecular Formular: C9H6N2S
• Molecular Mass: 174.22234
• Monoisotopic Mass: 174.0251692
• SMILES: Cc1nc2c(s1)ccc(c2)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C9H6N2S/c1-6-11-8-4-7(5-10)2-3-9(8)12-6/h2-4H,1H3
• InChIKey: LMGBAGZYSFICDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-benzothiazole-5-carbonitrile
• IUPAC Traditional name: 2-methyl-1,3-benzothiazole-5-carbonitrile
• Synonyms: 2-Methylbenzo[d]thiazole-5-carbonitrile

Database IDs

• CAS Number: 90418-93-2
• MDL Number: MFCD18415973
• PubChem SID: 180677431
• PubChem CID: 15089712

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.0926285
• Log P: 2.0926328
• Molar Refractivity: 47.291 cm^3
• Polarizability: 19.213058 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0922987

PROPERTIES

Product Information

• Purity: 95+%