5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-1H-imidazole-2-thiol

• ChemBase ID: 247754
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: n1(c(cnc1S)c1cc2c(OCCO2)cc1)CC
• Canonical SMILES: CCn1c(S)ncc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H14N2O2S/c1-2-15-10(8-14-13(15)18)9-3-4-11-12(7-9)17-6-5-16-11/h3-4,7-8H,2,5-6H2,1H3,(H,14,18)
• InChIKey: GDJWDVJIWSZYMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazole-2-thiol
• Synonyms: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD06655472
• PubChem SID: 164303664
• PubChem CID: 4962053

CALCULATED PROPERTIES

• Acid pKa: 7.8880925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1760788
• LogD (pH = 7.4): 2.1742642
• Log P: 2.293076
• Molar Refractivity: 72.1123 cm^3
• Polarizability: 29.052635 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.442

Product Information

• Purity: 95%