1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-imidazole-2-thiol

• ChemBase ID: 116665
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: c1(n(Cc2cc3c(OCO3)cc2)ccn1)S
• Canonical SMILES: Sc1nccn1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H10N2O2S/c16-11-12-3-4-13(11)6-8-1-2-9-10(5-8)15-7-14-9/h1-5H,6-7H2,(H,12,16)
• InChIKey: IMWXIXGERSIQHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)imidazole-2-thiol
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD11986805
• PubChem SID: 162102326
• PubChem CID: 33678853

CALCULATED PROPERTIES

• Acid pKa: 7.6197524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9831568
• LogD (pH = 7.4): 2.003772
• Log P: 2.2036157
• Molar Refractivity: 61.7721 cm^3
• Polarizability: 24.03418 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.381

Product Information

• Purity: 95+%