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

• ChemBase ID: 116687
• Molecular Formular: C8H12N2OS
• Molecular Mass: 184.25868
• Monoisotopic Mass: 184.06703401
• SMILES: c1(n(ccn1)CC1OCCC1)S
• Canonical SMILES: Sc1nccn1CC1CCCO1
• InChI: InChI=1S/C8H12N2OS/c12-8-9-3-4-10(8)6-7-2-1-5-11-7/h3-4,7H,1-2,5-6H2,(H,9,12)
• InChIKey: INKYRUJQTDCGTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolan-2-ylmethyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(oxolan-2-ylmethyl)imidazole-2-thiol
• Synonyms: 1-(Tetrahydro-2-furanylmethyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD13358694
• PubChem SID: 162101643
• PubChem CID: 43089388

CALCULATED PROPERTIES

• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.039823
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.049256
• LogD (pH = 7.4): 1.1845064
• Log P: 1.2744981
• Molar Refractivity: 49.6473 cm^3
• Polarizability: 19.304338 Å^3

PROPERTIES

Physical Property

• Partition Coefficient: 1.459

Product Information

• Purity: 95+%