2-[(2,2-diethoxyethyl)sulfanyl]-1,3-benzothiazole

• ChemBase ID: 81543
• Molecular Formular: C13H17NO2S2
• Molecular Mass: 283.40958
• Monoisotopic Mass: 283.07007079
• SMILES: n1c(sc2ccccc12)SCC(OCC)OCC
• Canonical SMILES: CCOC(CSc1nc2c(s1)cccc2)OCC
• InChI: InChI=1S/C13H17NO2S2/c1-3-15-12(16-4-2)9-17-13-14-10-7-5-6-8-11(10)18-13/h5-8,12H,3-4,9H2,1-2H3
• InChIKey: QQQBROKHBIJLTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2-diethoxyethyl)sulfanyl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[(2,2-diethoxyethyl)sulfanyl]-1,3-benzothiazole
• Synonyms: 2-[(2,2-diethoxyethyl)thio]-1,3-benzothiazole

Database IDs

• CAS Number: 13944-94-0
• MDL Number: MFCD00276378
• PubChem SID: 162068662
• PubChem CID: 736602

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8830793
• LogD (pH = 7.4): 3.8830948
• Log P: 3.883095
• Molar Refractivity: 75.9963 cm^3
• Polarizability: 31.12981 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true