1-(2,5-dibromothiophen-3-yl)-2-(2-ethylhexoxy)ethanone

C14H20Br2O2S — CID 43800424

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(2-ethylhexoxy)ethanone
SMILESCCCCC(CC)COCC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C14H20Br2O2S/c1-3-5-6-10(4-2)8-18-9-12(17)11-7-13(15)19-14(11)16/h7,10H,3-6,8-9H2,1-2H3
InChIKeyVUBNXNKVCNVNTB-UHFFFAOYSA-N
MW412.19 g/mol
LogP5.69
Rot. Bonds9

About 1-(2,5-dibromothiophen-3-yl)-2-(2-ethylhexoxy)ethanone

1-(2,5-dibromothiophen-3-yl)-2-(2-ethylhexoxy)ethanone (PubChem CID 43800424) has the molecular formula C14H20Br2O2S and a molecular weight of 412.19 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(2-ethylhexoxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(2-ethylhexoxy)ethanone
PubChem CID43800424
Molecular FormulaC14H20Br2O2S
Molecular Weight412.19 g/mol
Exact Mass409.96
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(2-ethylhexoxy)ethanone
SMILESCCCCC(CC)COCC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C14H20Br2O2S/c1-3-5-6-10(4-2)8-18-9-12(17)11-7-13(15)19-14(11)16/h7,10H,3-6,8-9H2,1-2H3
InChIKeyVUBNXNKVCNVNTB-UHFFFAOYSA-N
XLogP5.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.19
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2-ethylhexoxy)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2-ethylhexoxy)ethanone (CID 43800424) is 1-(2,5-dibromothiophen-3-yl)-2-(2-ethylhexoxy)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(2-ethylhexoxy)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(2-ethylhexoxy)ethanone is CCCCC(CC)COCC(=O)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(2-ethylhexoxy)ethanone?
The InChIKey is VUBNXNKVCNVNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2O2S/c1-3-5-6-10(4-2)8-18-9-12(17)11-7-13(15)19-14(11)16/h7,10H,3-6,8-9H2,1-2H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(2-ethylhexoxy)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(2-ethylhexoxy)ethanone has a molecular weight of 412.19 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-(2-ethylhexoxy)ethanone is sourced from PubChem (CID 43800424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).