2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,5-diphenyl-1H-imidazole

C21H22N2O2S — CID 10021827

IUPAC2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,5-diphenyl-1H-imidazole
SMILESc1ccc(-c2nc(SCCC3OCCCO3)[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C21H22N2O2S/c1-3-8-16(9-4-1)19-20(17-10-5-2-6-11-17)23-21(22-19)26-15-12-18-24-13-7-14-25-18/h1-6,8-11,18H,7,12-15H2,(H,22,23)
InChIKeyBFWSSKVDOQTWRR-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.99
Rot. Bonds6

About 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,5-diphenyl-1H-imidazole

2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,5-diphenyl-1H-imidazole (PubChem CID 10021827) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,5-diphenyl-1H-imidazole.

Molecular Properties

Compound Name2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,5-diphenyl-1H-imidazole
PubChem CID10021827
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,5-diphenyl-1H-imidazole
SMILESc1ccc(-c2nc(SCCC3OCCCO3)[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C21H22N2O2S/c1-3-8-16(9-4-1)19-20(17-10-5-2-6-11-17)23-21(22-19)26-15-12-18-24-13-7-14-25-18/h1-6,8-11,18H,7,12-15H2,(H,22,23)
InChIKeyBFWSSKVDOQTWRR-UHFFFAOYSA-N
XLogP4.99
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,5-diphenyl-1H-imidazole?
The IUPAC name of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,5-diphenyl-1H-imidazole (CID 10021827) is 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,5-diphenyl-1H-imidazole.
What is the SMILES notation for 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,5-diphenyl-1H-imidazole?
The canonical SMILES for 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,5-diphenyl-1H-imidazole is c1ccc(-c2nc(SCCC3OCCCO3)[nH]c2-c2ccccc2)cc1.
What is the InChIKey of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,5-diphenyl-1H-imidazole?
The InChIKey is BFWSSKVDOQTWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-3-8-16(9-4-1)19-20(17-10-5-2-6-11-17)23-21(22-19)26-15-12-18-24-13-7-14-25-18/h1-6,8-11,18H,7,12-15H2,(H,22,23).
What are the key properties of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,5-diphenyl-1H-imidazole?
2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,5-diphenyl-1H-imidazole has a molecular weight of 366.49 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,5-diphenyl-1H-imidazole is sourced from PubChem (CID 10021827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).