2-cyclobutyl-1,3-benzothiazole

• ChemBase ID: 60415
• Molecular Formular: C11H11NS
• Molecular Mass: 189.27674
• Monoisotopic Mass: 189.06122036
• SMILES: n1c(sc2c1cccc2)C1CCC1
• Canonical SMILES: C1CC(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C11H11NS/c1-2-7-10-9(6-1)12-11(13-10)8-4-3-5-8/h1-2,6-8H,3-5H2
• InChIKey: SDVSGZYYDRMSJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutyl-1,3-benzothiazole
• IUPAC Traditional name: 2-cyclobutyl-1,3-benzothiazole
• Synonyms: 2-Cyclobutyl-1,3-benzothiazole

Database IDs

• MDL Number: MFCD19103377
• PubChem SID: 162026156
• PubChem CID: 56760735

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4602256
• LogD (pH = 7.4): 3.460893
• Log P: 3.4609015
• Molar Refractivity: 53.5696 cm^3
• Polarizability: 22.198862 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false