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

C21H22N2OS — CID 10337963

IUPAC2-(oxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole
SMILESc1ccc(-c2nc(SCC3CCCCO3)[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C21H22N2OS/c1-3-9-16(10-4-1)19-20(17-11-5-2-6-12-17)23-21(22-19)25-15-18-13-7-8-14-24-18/h1-6,9-12,18H,7-8,13-15H2,(H,22,23)
InChIKeyDPAOUJHABZIQSZ-UHFFFAOYSA-N
MW350.49 g/mol
LogP5.40
Rot. Bonds5

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

2-(oxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole (PubChem CID 10337963) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-(oxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole.

Molecular Properties

Compound Name2-(oxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole
PubChem CID10337963
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name2-(oxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole
SMILESc1ccc(-c2nc(SCC3CCCCO3)[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C21H22N2OS/c1-3-9-16(10-4-1)19-20(17-11-5-2-6-12-17)23-21(22-19)25-15-18-13-7-8-14-24-18/h1-6,9-12,18H,7-8,13-15H2,(H,22,23)
InChIKeyDPAOUJHABZIQSZ-UHFFFAOYSA-N
XLogP5.40
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.49
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole?
The IUPAC name of 2-(oxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole (CID 10337963) is 2-(oxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole.
What is the SMILES notation for 2-(oxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole?
The canonical SMILES for 2-(oxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole is c1ccc(-c2nc(SCC3CCCCO3)[nH]c2-c2ccccc2)cc1.
What is the InChIKey of 2-(oxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole?
The InChIKey is DPAOUJHABZIQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-3-9-16(10-4-1)19-20(17-11-5-2-6-12-17)23-21(22-19)25-15-18-13-7-8-14-24-18/h1-6,9-12,18H,7-8,13-15H2,(H,22,23).
What are the key properties of 2-(oxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole?
2-(oxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole has a molecular weight of 350.49 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole is sourced from PubChem (CID 10337963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).