1-(2,5-dibromothiophen-3-yl)-2-(2,6-dimethyloxan-4-yl)oxyethanone

C13H16Br2O3S — CID 113369250

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(2,6-dimethyloxan-4-yl)oxyethanone
SMILESCC1CC(OCC(=O)c2cc(Br)sc2Br)CC(C)O1
InChIInChI=1S/C13H16Br2O3S/c1-7-3-9(4-8(2)18-7)17-6-11(16)10-5-12(14)19-13(10)15/h5,7-9H,3-4,6H2,1-2H3
InChIKeyUSXQQHXOQDTFDQ-UHFFFAOYSA-N
MW412.14 g/mol
LogP4.43
Rot. Bonds4

About 1-(2,5-dibromothiophen-3-yl)-2-(2,6-dimethyloxan-4-yl)oxyethanone

1-(2,5-dibromothiophen-3-yl)-2-(2,6-dimethyloxan-4-yl)oxyethanone (PubChem CID 113369250) has the molecular formula C13H16Br2O3S and a molecular weight of 412.14 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(2,6-dimethyloxan-4-yl)oxyethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(2,6-dimethyloxan-4-yl)oxyethanone
PubChem CID113369250
Molecular FormulaC13H16Br2O3S
Molecular Weight412.14 g/mol
Exact Mass409.92
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(2,6-dimethyloxan-4-yl)oxyethanone
SMILESCC1CC(OCC(=O)c2cc(Br)sc2Br)CC(C)O1
InChIInChI=1S/C13H16Br2O3S/c1-7-3-9(4-8(2)18-7)17-6-11(16)10-5-12(14)19-13(10)15/h5,7-9H,3-4,6H2,1-2H3
InChIKeyUSXQQHXOQDTFDQ-UHFFFAOYSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.14
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2,6-dimethyloxan-4-yl)oxyethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2,6-dimethyloxan-4-yl)oxyethanone (CID 113369250) is 1-(2,5-dibromothiophen-3-yl)-2-(2,6-dimethyloxan-4-yl)oxyethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(2,6-dimethyloxan-4-yl)oxyethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(2,6-dimethyloxan-4-yl)oxyethanone is CC1CC(OCC(=O)c2cc(Br)sc2Br)CC(C)O1.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(2,6-dimethyloxan-4-yl)oxyethanone?
The InChIKey is USXQQHXOQDTFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2O3S/c1-7-3-9(4-8(2)18-7)17-6-11(16)10-5-12(14)19-13(10)15/h5,7-9H,3-4,6H2,1-2H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(2,6-dimethyloxan-4-yl)oxyethanone?
1-(2,5-dibromothiophen-3-yl)-2-(2,6-dimethyloxan-4-yl)oxyethanone has a molecular weight of 412.14 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-(2,6-dimethyloxan-4-yl)oxyethanone is sourced from PubChem (CID 113369250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).