6-ethoxy-2-methyl-1,3-benzothiazole

• ChemBase ID: 118852
• Molecular Formular: C10H11NOS
• Molecular Mass: 193.26544
• Monoisotopic Mass: 193.05613498
• SMILES: n1c(sc2c1ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C10H11NOS/c1-3-12-8-4-5-9-10(6-8)13-7(2)11-9/h4-6H,3H2,1-2H3
• InChIKey: PKRZJVQWLOOWHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-2-methyl-1,3-benzothiazole
• IUPAC Traditional name: 6-ethoxy-2-methyl-1,3-benzothiazole
• Synonyms: 6-ethoxy-2-methyl-1,3-benzothiazole

Database IDs

• CAS Number: 18879-72-6
• MDL Number: MFCD00086011
• PubChem SID: 162102792
• PubChem CID: 285325

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4335418
• LogD (pH = 7.4): 2.4356463
• Log P: 2.4356732
• Molar Refractivity: 52.7812 cm^3
• Polarizability: 21.733004 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.325

Product Information

• Purity: 95+%