1-(2,5-dibromothiophen-3-yl)-2-(2-ethylcyclohexyl)oxyethanone

C14H18Br2O2S — CID 43798207

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(2-ethylcyclohexyl)oxyethanone
SMILESCCC1CCCCC1OCC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C14H18Br2O2S/c1-2-9-5-3-4-6-12(9)18-8-11(17)10-7-13(15)19-14(10)16/h7,9,12H,2-6,8H2,1H3
InChIKeyIUQQPSCHQGHMJQ-UHFFFAOYSA-N
MW410.17 g/mol
LogP5.44
Rot. Bonds5

About 1-(2,5-dibromothiophen-3-yl)-2-(2-ethylcyclohexyl)oxyethanone

1-(2,5-dibromothiophen-3-yl)-2-(2-ethylcyclohexyl)oxyethanone (PubChem CID 43798207) has the molecular formula C14H18Br2O2S and a molecular weight of 410.17 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(2-ethylcyclohexyl)oxyethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(2-ethylcyclohexyl)oxyethanone
PubChem CID43798207
Molecular FormulaC14H18Br2O2S
Molecular Weight410.17 g/mol
Exact Mass407.94
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(2-ethylcyclohexyl)oxyethanone
SMILESCCC1CCCCC1OCC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C14H18Br2O2S/c1-2-9-5-3-4-6-12(9)18-8-11(17)10-7-13(15)19-14(10)16/h7,9,12H,2-6,8H2,1H3
InChIKeyIUQQPSCHQGHMJQ-UHFFFAOYSA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.17
LogP ≤ 55.44
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-ethylcyclohexyl)oxyethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2-ethylcyclohexyl)oxyethanone (CID 43798207) is 1-(2,5-dibromothiophen-3-yl)-2-(2-ethylcyclohexyl)oxyethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(2-ethylcyclohexyl)oxyethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(2-ethylcyclohexyl)oxyethanone is CCC1CCCCC1OCC(=O)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(2-ethylcyclohexyl)oxyethanone?
The InChIKey is IUQQPSCHQGHMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2O2S/c1-2-9-5-3-4-6-12(9)18-8-11(17)10-7-13(15)19-14(10)16/h7,9,12H,2-6,8H2,1H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(2-ethylcyclohexyl)oxyethanone?
1-(2,5-dibromothiophen-3-yl)-2-(2-ethylcyclohexyl)oxyethanone has a molecular weight of 410.17 g/mol, XLogP of 5.44, 5 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-ethylcyclohexyl)oxyethanone is sourced from PubChem (CID 43798207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).