2-{[2-(3,5-dimethylphenoxy)ethyl]sulfanyl}-1H-1,3-benzodiazole

• ChemBase ID: 61384
• Molecular Formular: C17H18N2OS
• Molecular Mass: 298.40262
• Monoisotopic Mass: 298.11398421
• SMILES: c1(nc2c([nH]1)cccc2)SCCOc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(OCCSc2nc3c([nH]2)cccc3)cc(c1)C
• InChI: InChI=1S/C17H18N2OS/c1-12-9-13(2)11-14(10-12)20-7-8-21-17-18-15-5-3-4-6-16(15)19-17/h3-6,9-11H,7-8H2,1-2H3,(H,18,19)
• InChIKey: NSSAGHMSTKHAFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(3,5-dimethylphenoxy)ethyl]sulfanyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[2-(3,5-dimethylphenoxy)ethyl]sulfanyl}-1H-1,3-benzodiazole
• Synonyms: 2-{[2-(3,5-Dimethylphenoxy)ethyl]thio}-1H-benzimidazole

Database IDs

• MDL Number: MFCD07967930
• PubChem SID: 162027125
• PubChem CID: 17028021

CALCULATED PROPERTIES

• Acid pKa: 10.458623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9608583
• LogD (pH = 7.4): 4.9825563
• Log P: 4.983178
• Molar Refractivity: 88.0385 cm^3
• Polarizability: 35.240273 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false