2-(propan-2-yl)-1,3-benzothiazole

• ChemBase ID: 237185
• Molecular Formular: C10H11NS
• Molecular Mass: 177.26604
• Monoisotopic Mass: 177.06122036
• SMILES: n1c(sc2c1cccc2)C(C)C
• Canonical SMILES: CC(c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C10H11NS/c1-7(2)10-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3
• InChIKey: NFRMLNPNLJBPOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-isopropyl-1,3-benzothiazole
• Synonyms: 2-(propan-2-yl)-1,3-benzothiazole

Database IDs

• MDL Number: MFCD05982140
• PubChem SID: 164293095
• PubChem CID: 12209632

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4793112
• LogD (pH = 7.4): 3.4800491
• Log P: 3.4800587
• Molar Refractivity: 50.7708 cm^3
• Polarizability: 21.092516 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.507

Product Information

• Purity: 95%