2-(2-methyl-1H-imidazol-1-yl)ethane-1-thiol

• ChemBase ID: 238114
• Molecular Formular: C6H10N2S
• Molecular Mass: 142.222
• Monoisotopic Mass: 142.05646933
• SMILES: n1(c(ncc1)C)CCS
• Canonical SMILES: Cc1nccn1CCS
• InChI: InChI=1S/C6H10N2S/c1-6-7-2-3-8(6)4-5-9/h2-3,9H,4-5H2,1H3
• InChIKey: XSKYJIWLQMTYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-imidazol-1-yl)ethane-1-thiol
• IUPAC Traditional name: 2-(2-methylimidazol-1-yl)ethanethiol
• Synonyms: 2-(2-methyl-1H-imidazol-1-yl)ethane-1-thiol

Database IDs

• MDL Number: MFCD14679268
• PubChem SID: 164294024
• PubChem CID: 56924175

CALCULATED PROPERTIES

• Acid pKa: 10.040885
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.40528738
• LogD (pH = 7.4): 0.36320752
• Log P: 0.6068765
• Molar Refractivity: 40.8251 cm^3
• Polarizability: 15.562169 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.608

Product Information

• Purity: 95%