2-[4,5-dibromo-2-(4,4-dimethyl-1,3-oxazolidin-2-yl)thiophen-3-yl]oxyacetaldehyde;methoxymethane

C13H19Br2NO4S — CID 143097971

IUPAC2-[4,5-dibromo-2-(4,4-dimethyl-1,3-oxazolidin-2-yl)thiophen-3-yl]oxyacetaldehyde;methoxymethane
SMILESCC1(C)COC(c2sc(Br)c(Br)c2OCC=O)N1.COC
InChIInChI=1S/C11H13Br2NO3S.C2H6O/c1-11(2)5-17-10(14-11)8-7(16-4-3-15)6(12)9(13)18-8;1-3-2/h3,10,14H,4-5H2,1-2H3;1-2H3
InChIKeyAJKSVSSOGDUIHC-UHFFFAOYSA-N
MW445.17 g/mol
LogP3.51
Rot. Bonds4

About 2-[4,5-dibromo-2-(4,4-dimethyl-1,3-oxazolidin-2-yl)thiophen-3-yl]oxyacetaldehyde;methoxymethane

2-[4,5-dibromo-2-(4,4-dimethyl-1,3-oxazolidin-2-yl)thiophen-3-yl]oxyacetaldehyde;methoxymethane (PubChem CID 143097971) has the molecular formula C13H19Br2NO4S and a molecular weight of 445.17 g/mol. Its IUPAC name is 2-[4,5-dibromo-2-(4,4-dimethyl-1,3-oxazolidin-2-yl)thiophen-3-yl]oxyacetaldehyde;methoxymethane.

Molecular Properties

Compound Name2-[4,5-dibromo-2-(4,4-dimethyl-1,3-oxazolidin-2-yl)thiophen-3-yl]oxyacetaldehyde;methoxymethane
PubChem CID143097971
Molecular FormulaC13H19Br2NO4S
Molecular Weight445.17 g/mol
Exact Mass442.94
IUPAC Name2-[4,5-dibromo-2-(4,4-dimethyl-1,3-oxazolidin-2-yl)thiophen-3-yl]oxyacetaldehyde;methoxymethane
SMILESCC1(C)COC(c2sc(Br)c(Br)c2OCC=O)N1.COC
InChIInChI=1S/C11H13Br2NO3S.C2H6O/c1-11(2)5-17-10(14-11)8-7(16-4-3-15)6(12)9(13)18-8;1-3-2/h3,10,14H,4-5H2,1-2H3;1-2H3
InChIKeyAJKSVSSOGDUIHC-UHFFFAOYSA-N
XLogP3.51
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.17
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dibromo-2-(4,4-dimethyl-1,3-oxazolidin-2-yl)thiophen-3-yl]oxyacetaldehyde;methoxymethane?
The IUPAC name of 2-[4,5-dibromo-2-(4,4-dimethyl-1,3-oxazolidin-2-yl)thiophen-3-yl]oxyacetaldehyde;methoxymethane (CID 143097971) is 2-[4,5-dibromo-2-(4,4-dimethyl-1,3-oxazolidin-2-yl)thiophen-3-yl]oxyacetaldehyde;methoxymethane.
What is the SMILES notation for 2-[4,5-dibromo-2-(4,4-dimethyl-1,3-oxazolidin-2-yl)thiophen-3-yl]oxyacetaldehyde;methoxymethane?
The canonical SMILES for 2-[4,5-dibromo-2-(4,4-dimethyl-1,3-oxazolidin-2-yl)thiophen-3-yl]oxyacetaldehyde;methoxymethane is CC1(C)COC(c2sc(Br)c(Br)c2OCC=O)N1.COC.
What is the InChIKey of 2-[4,5-dibromo-2-(4,4-dimethyl-1,3-oxazolidin-2-yl)thiophen-3-yl]oxyacetaldehyde;methoxymethane?
The InChIKey is AJKSVSSOGDUIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO3S.C2H6O/c1-11(2)5-17-10(14-11)8-7(16-4-3-15)6(12)9(13)18-8;1-3-2/h3,10,14H,4-5H2,1-2H3;1-2H3.
What are the key properties of 2-[4,5-dibromo-2-(4,4-dimethyl-1,3-oxazolidin-2-yl)thiophen-3-yl]oxyacetaldehyde;methoxymethane?
2-[4,5-dibromo-2-(4,4-dimethyl-1,3-oxazolidin-2-yl)thiophen-3-yl]oxyacetaldehyde;methoxymethane has a molecular weight of 445.17 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dibromo-2-(4,4-dimethyl-1,3-oxazolidin-2-yl)thiophen-3-yl]oxyacetaldehyde;methoxymethane is sourced from PubChem (CID 143097971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).