1-[[4-(bromomethyl)oxan-4-yl]methyl]-2-thiophen-2-ylimidazole

C14H17BrN2OS — CID 65007120

IUPAC1-[[4-(bromomethyl)oxan-4-yl]methyl]-2-thiophen-2-ylimidazole
SMILESBrCC1(Cn2ccnc2-c2cccs2)CCOCC1
InChIInChI=1S/C14H17BrN2OS/c15-10-14(3-7-18-8-4-14)11-17-6-5-16-13(17)12-2-1-9-19-12/h1-2,5-6,9H,3-4,7-8,10-11H2
InChIKeyOGELWDJQLINWHW-UHFFFAOYSA-N
MW341.27 g/mol
LogP3.80
Rot. Bonds4

About 1-[[4-(bromomethyl)oxan-4-yl]methyl]-2-thiophen-2-ylimidazole

1-[[4-(bromomethyl)oxan-4-yl]methyl]-2-thiophen-2-ylimidazole (PubChem CID 65007120) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is 1-[[4-(bromomethyl)oxan-4-yl]methyl]-2-thiophen-2-ylimidazole.

Molecular Properties

Compound Name1-[[4-(bromomethyl)oxan-4-yl]methyl]-2-thiophen-2-ylimidazole
PubChem CID65007120
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC Name1-[[4-(bromomethyl)oxan-4-yl]methyl]-2-thiophen-2-ylimidazole
SMILESBrCC1(Cn2ccnc2-c2cccs2)CCOCC1
InChIInChI=1S/C14H17BrN2OS/c15-10-14(3-7-18-8-4-14)11-17-6-5-16-13(17)12-2-1-9-19-12/h1-2,5-6,9H,3-4,7-8,10-11H2
InChIKeyOGELWDJQLINWHW-UHFFFAOYSA-N
XLogP3.80
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-2-thiophen-2-ylimidazole?
The IUPAC name of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-2-thiophen-2-ylimidazole (CID 65007120) is 1-[[4-(bromomethyl)oxan-4-yl]methyl]-2-thiophen-2-ylimidazole.
What is the SMILES notation for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-2-thiophen-2-ylimidazole?
The canonical SMILES for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-2-thiophen-2-ylimidazole is BrCC1(Cn2ccnc2-c2cccs2)CCOCC1.
What is the InChIKey of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-2-thiophen-2-ylimidazole?
The InChIKey is OGELWDJQLINWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c15-10-14(3-7-18-8-4-14)11-17-6-5-16-13(17)12-2-1-9-19-12/h1-2,5-6,9H,3-4,7-8,10-11H2.
What are the key properties of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-2-thiophen-2-ylimidazole?
1-[[4-(bromomethyl)oxan-4-yl]methyl]-2-thiophen-2-ylimidazole has a molecular weight of 341.27 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-2-thiophen-2-ylimidazole is sourced from PubChem (CID 65007120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).