2-(6-ethoxy-1,3-benzothiazol-2-yl)acetonitrile

• ChemBase ID: 118854
• Molecular Formular: C11H10N2OS
• Molecular Mass: 218.2749
• Monoisotopic Mass: 218.05138395
• SMILES: n1c(sc2c1ccc(c2)OCC)CC#N
• Canonical SMILES: CCOc1ccc2c(c1)sc(n2)CC#N
• InChI: InChI=1S/C11H10N2OS/c1-2-14-8-3-4-9-10(7-8)15-11(13-9)5-6-12/h3-4,7H,2,5H2,1H3
• InChIKey: LIFUNHGTZYPDGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-ethoxy-1,3-benzothiazol-2-yl)acetonitrile
• IUPAC Traditional name: 2-(6-ethoxy-1,3-benzothiazol-2-yl)acetonitrile
• Synonyms: (6-ethoxy-1,3-benzothiazol-2-yl)acetonitrile

Database IDs

• CAS Number: 207400-12-2
• MDL Number: MFCD14584942
• PubChem SID: 162098742
• PubChem CID: 23460818

CALCULATED PROPERTIES

• Acid pKa: 11.03336
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3858306
• LogD (pH = 7.4): 2.3857493
• Log P: 2.3858504
• Molar Refractivity: 58.1046 cm^3
• Polarizability: 23.497374 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.775

Product Information

• Purity: 95+%