6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]oxan-2-one

C21H20N2O2S — CID 10451422

IUPAC6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]oxan-2-one
SMILESO=C1CCCC(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)O1
InChIInChI=1S/C21H20N2O2S/c24-18-13-7-12-17(25-18)14-26-21-22-19(15-8-3-1-4-9-15)20(23-21)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-14H2,(H,22,23)
InChIKeyXQLJSGHDHXMAFP-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.93
Rot. Bonds5

About 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]oxan-2-one

6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]oxan-2-one (PubChem CID 10451422) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]oxan-2-one.

Molecular Properties

Compound Name6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]oxan-2-one
PubChem CID10451422
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]oxan-2-one
SMILESO=C1CCCC(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)O1
InChIInChI=1S/C21H20N2O2S/c24-18-13-7-12-17(25-18)14-26-21-22-19(15-8-3-1-4-9-15)20(23-21)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-14H2,(H,22,23)
InChIKeyXQLJSGHDHXMAFP-UHFFFAOYSA-N
XLogP4.93
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]oxan-2-one?
The IUPAC name of 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]oxan-2-one (CID 10451422) is 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]oxan-2-one.
What is the SMILES notation for 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]oxan-2-one?
The canonical SMILES for 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]oxan-2-one is O=C1CCCC(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)O1.
What is the InChIKey of 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]oxan-2-one?
The InChIKey is XQLJSGHDHXMAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S/c24-18-13-7-12-17(25-18)14-26-21-22-19(15-8-3-1-4-9-15)20(23-21)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-14H2,(H,22,23).
What are the key properties of 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]oxan-2-one?
6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]oxan-2-one has a molecular weight of 364.47 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]oxan-2-one is sourced from PubChem (CID 10451422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).