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

C22H24N2O2S — CID 10317656

IUPAC2-[3-(1,3-dioxan-2-yl)propylsulfanyl]-4,5-diphenyl-1H-imidazole
SMILESc1ccc(-c2nc(SCCCC3OCCCO3)[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C22H24N2O2S/c1-3-9-17(10-4-1)20-21(18-11-5-2-6-12-18)24-22(23-20)27-16-7-13-19-25-14-8-15-26-19/h1-6,9-12,19H,7-8,13-16H2,(H,23,24)
InChIKeyBMAHLZSDPCBGIB-UHFFFAOYSA-N
MW380.51 g/mol
LogP5.38
Rot. Bonds7

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

2-[3-(1,3-dioxan-2-yl)propylsulfanyl]-4,5-diphenyl-1H-imidazole (PubChem CID 10317656) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-[3-(1,3-dioxan-2-yl)propylsulfanyl]-4,5-diphenyl-1H-imidazole.

Molecular Properties

Compound Name2-[3-(1,3-dioxan-2-yl)propylsulfanyl]-4,5-diphenyl-1H-imidazole
PubChem CID10317656
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name2-[3-(1,3-dioxan-2-yl)propylsulfanyl]-4,5-diphenyl-1H-imidazole
SMILESc1ccc(-c2nc(SCCCC3OCCCO3)[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C22H24N2O2S/c1-3-9-17(10-4-1)20-21(18-11-5-2-6-12-18)24-22(23-20)27-16-7-13-19-25-14-8-15-26-19/h1-6,9-12,19H,7-8,13-16H2,(H,23,24)
InChIKeyBMAHLZSDPCBGIB-UHFFFAOYSA-N
XLogP5.38
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxan-2-yl)propylsulfanyl]-4,5-diphenyl-1H-imidazole?
The IUPAC name of 2-[3-(1,3-dioxan-2-yl)propylsulfanyl]-4,5-diphenyl-1H-imidazole (CID 10317656) is 2-[3-(1,3-dioxan-2-yl)propylsulfanyl]-4,5-diphenyl-1H-imidazole.
What is the SMILES notation for 2-[3-(1,3-dioxan-2-yl)propylsulfanyl]-4,5-diphenyl-1H-imidazole?
The canonical SMILES for 2-[3-(1,3-dioxan-2-yl)propylsulfanyl]-4,5-diphenyl-1H-imidazole is c1ccc(-c2nc(SCCCC3OCCCO3)[nH]c2-c2ccccc2)cc1.
What is the InChIKey of 2-[3-(1,3-dioxan-2-yl)propylsulfanyl]-4,5-diphenyl-1H-imidazole?
The InChIKey is BMAHLZSDPCBGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-3-9-17(10-4-1)20-21(18-11-5-2-6-12-18)24-22(23-20)27-16-7-13-19-25-14-8-15-26-19/h1-6,9-12,19H,7-8,13-16H2,(H,23,24).
What are the key properties of 2-[3-(1,3-dioxan-2-yl)propylsulfanyl]-4,5-diphenyl-1H-imidazole?
2-[3-(1,3-dioxan-2-yl)propylsulfanyl]-4,5-diphenyl-1H-imidazole has a molecular weight of 380.51 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxan-2-yl)propylsulfanyl]-4,5-diphenyl-1H-imidazole is sourced from PubChem (CID 10317656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).