1-(thiophen-2-ylmethyl)-1H-imidazole-2-thiol

• ChemBase ID: 116690
• Molecular Formular: C8H8N2S2
• Molecular Mass: 196.29252
• Monoisotopic Mass: 196.01289027
• SMILES: c1(n(Cc2sccc2)ccn1)S
• Canonical SMILES: Sc1nccn1Cc1cccs1
• InChI: InChI=1S/C8H8N2S2/c11-8-9-3-4-10(8)6-7-2-1-5-12-7/h1-5H,6H2,(H,9,11)
• InChIKey: LUZIZYOYWXEFRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-ylmethyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(thiophen-2-ylmethyl)imidazole-2-thiol
• Synonyms: 1-(2-Thienylmethyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD00873917
• PubChem SID: 162102190
• PubChem CID: 10198071

CALCULATED PROPERTIES

• Acid pKa: 7.931541
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2766347
• LogD (pH = 7.4): 2.3820999
• Log P: 2.4932635
• Molar Refractivity: 52.8951 cm^3
• Polarizability: 20.214867 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.856

Product Information

• Purity: 95+%