2-(1,3-dioxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole

C20H20N2O2S — CID 10383379

IUPAC2-(1,3-dioxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole
SMILESc1ccc(-c2nc(SCC3OCCCO3)[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C20H20N2O2S/c1-3-8-15(9-4-1)18-19(16-10-5-2-6-11-16)22-20(21-18)25-14-17-23-12-7-13-24-17/h1-6,8-11,17H,7,12-14H2,(H,21,22)
InChIKeyXETLPYVHMQTADL-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.60
Rot. Bonds5

About 2-(1,3-dioxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole

2-(1,3-dioxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole (PubChem CID 10383379) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-(1,3-dioxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole.

Molecular Properties

Compound Name2-(1,3-dioxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole
PubChem CID10383379
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name2-(1,3-dioxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole
SMILESc1ccc(-c2nc(SCC3OCCCO3)[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C20H20N2O2S/c1-3-8-15(9-4-1)18-19(16-10-5-2-6-11-16)22-20(21-18)25-14-17-23-12-7-13-24-17/h1-6,8-11,17H,7,12-14H2,(H,21,22)
InChIKeyXETLPYVHMQTADL-UHFFFAOYSA-N
XLogP4.60
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole?
The IUPAC name of 2-(1,3-dioxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole (CID 10383379) is 2-(1,3-dioxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole.
What is the SMILES notation for 2-(1,3-dioxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole?
The canonical SMILES for 2-(1,3-dioxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole is c1ccc(-c2nc(SCC3OCCCO3)[nH]c2-c2ccccc2)cc1.
What is the InChIKey of 2-(1,3-dioxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole?
The InChIKey is XETLPYVHMQTADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-3-8-15(9-4-1)18-19(16-10-5-2-6-11-16)22-20(21-18)25-14-17-23-12-7-13-24-17/h1-6,8-11,17H,7,12-14H2,(H,21,22).
What are the key properties of 2-(1,3-dioxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole?
2-(1,3-dioxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole has a molecular weight of 352.46 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole is sourced from PubChem (CID 10383379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).