1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-2-phenoxyethanone

C18H18N2O2S — CID 4127627

IUPAC1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN=C1SCc1ccccc1
InChIInChI=1S/C18H18N2O2S/c21-17(13-22-16-9-5-2-6-10-16)20-12-11-19-18(20)23-14-15-7-3-1-4-8-15/h1-10H,11-14H2
InChIKeyKFXISLMFCUAARK-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.20
Rot. Bonds5

About 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-2-phenoxyethanone

1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-2-phenoxyethanone (PubChem CID 4127627) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-2-phenoxyethanone.

Molecular Properties

Compound Name1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-2-phenoxyethanone
PubChem CID4127627
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN=C1SCc1ccccc1
InChIInChI=1S/C18H18N2O2S/c21-17(13-22-16-9-5-2-6-10-16)20-12-11-19-18(20)23-14-15-7-3-1-4-8-15/h1-10H,11-14H2
InChIKeyKFXISLMFCUAARK-UHFFFAOYSA-N
XLogP3.20
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-2-phenoxyethanone?
The IUPAC name of 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-2-phenoxyethanone (CID 4127627) is 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-2-phenoxyethanone.
What is the SMILES notation for 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-2-phenoxyethanone?
The canonical SMILES for 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-2-phenoxyethanone is O=C(COc1ccccc1)N1CCN=C1SCc1ccccc1.
What is the InChIKey of 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-2-phenoxyethanone?
The InChIKey is KFXISLMFCUAARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c21-17(13-22-16-9-5-2-6-10-16)20-12-11-19-18(20)23-14-15-7-3-1-4-8-15/h1-10H,11-14H2.
What are the key properties of 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-2-phenoxyethanone?
1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-2-phenoxyethanone has a molecular weight of 326.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-2-phenoxyethanone is sourced from PubChem (CID 4127627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).