methyl 2-(5-phenyl-2-sulfanylidene-2,3-dihydro-1H-imidazol-1-yl)acetate

• ChemBase ID: 118594
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: n1(c(=S)[nH]cc1c1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1c(c[nH]c1=S)c1ccccc1
• InChI: InChI=1S/C12H12N2O2S/c1-16-11(15)8-14-10(7-13-12(14)17)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,13,17)
• InChIKey: DLUXLZQETGACTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-phenyl-2-sulfanylidene-2,3-dihydro-1H-imidazol-1-yl)acetate
• IUPAC Traditional name: methyl 2-(5-phenyl-2-sulfanylidene-3H-imidazol-1-yl)acetate
• Synonyms: methyl (5-phenyl-2-thioxo-2,3-dihydro-1H-imidazol-1-yl)acetate

Database IDs

• PubChem SID: 162107504
• PubChem CID: 33680334

CALCULATED PROPERTIES

• Acid pKa: 10.216329
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6674447
• LogD (pH = 7.4): 1.6668398
• Log P: 1.6674523
• Molar Refractivity: 69.769 cm^3
• Polarizability: 26.95054 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.75

Product Information

• Purity: 95+%