1-(2-methoxyethyl)-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 231180
• Molecular Formular: C10H12N2OS
• Molecular Mass: 208.28008
• Monoisotopic Mass: 208.06703401
• SMILES: c1(nc2c(n1CCOC)cccc2)S
• Canonical SMILES: COCCn1c(S)nc2c1cccc2
• InChI: InChI=1S/C10H12N2OS/c1-13-7-6-12-9-5-3-2-4-8(9)11-10(12)14/h2-5H,6-7H2,1H3,(H,11,14)
• InChIKey: GJGGNVTXYUALAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-(2-methoxyethyl)-1,3-benzodiazole-2-thiol
• Synonyms: 1-(2-Methoxy-ethyl)-1H-benzoimidazole-2-thiol

Database IDs

• MDL Number: MFCD03988530
• PubChem SID: 164287090
• PubChem CID: 3713419

CALCULATED PROPERTIES

• Acid pKa: 8.219516
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1901042
• LogD (pH = 7.4): 2.154547
• Log P: 2.2136617
• Molar Refractivity: 58.3918 cm^3
• Polarizability: 23.852943 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.201

Product Information

• Purity: 95%