3-(1,3-benzothiazol-2-yl)butan-2-one

• ChemBase ID: 286348
• Molecular Formular: C11H11NOS
• Molecular Mass: 205.27614
• Monoisotopic Mass: 205.05613498
• SMILES: c1(nc2c(s1)cccc2)C(C(=O)C)C
• Canonical SMILES: CC(=O)C(c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C11H11NOS/c1-7(8(2)13)11-12-9-5-3-4-6-10(9)14-11/h3-7H,1-2H3
• InChIKey: ZZDKCNNIPGACNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)butan-2-one
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)butan-2-one
• Synonyms: 3-(1,3-benzothiazol-2-yl)butan-2-one

Database IDs

• MDL Number: MFCD18287902
• PubChem SID: 180671879
• PubChem CID: 234260

CALCULATED PROPERTIES

• Acid pKa: 12.992713
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0013123
• LogD (pH = 7.4): 3.0013747
• Log P: 3.0013766
• Molar Refractivity: 56.0391 cm^3
• Polarizability: 23.063387 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.677

Product Information

• Purity: 95%