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

C13H16Br2O2S — CID 43798473

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(2-methylcyclohexyl)oxyethanone
SMILESCC1CCCCC1OCC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C13H16Br2O2S/c1-8-4-2-3-5-11(8)17-7-10(16)9-6-12(14)18-13(9)15/h6,8,11H,2-5,7H2,1H3
InChIKeyZOZMBKFFFBLZIO-UHFFFAOYSA-N
MW396.14 g/mol
LogP5.05
Rot. Bonds4

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

1-(2,5-dibromothiophen-3-yl)-2-(2-methylcyclohexyl)oxyethanone (PubChem CID 43798473) has the molecular formula C13H16Br2O2S and a molecular weight of 396.14 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(2-methylcyclohexyl)oxyethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(2-methylcyclohexyl)oxyethanone
PubChem CID43798473
Molecular FormulaC13H16Br2O2S
Molecular Weight396.14 g/mol
Exact Mass393.92
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(2-methylcyclohexyl)oxyethanone
SMILESCC1CCCCC1OCC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C13H16Br2O2S/c1-8-4-2-3-5-11(8)17-7-10(16)9-6-12(14)18-13(9)15/h6,8,11H,2-5,7H2,1H3
InChIKeyZOZMBKFFFBLZIO-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.14
LogP ≤ 55.05
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-methylcyclohexyl)oxyethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2-methylcyclohexyl)oxyethanone (CID 43798473) is 1-(2,5-dibromothiophen-3-yl)-2-(2-methylcyclohexyl)oxyethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(2-methylcyclohexyl)oxyethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(2-methylcyclohexyl)oxyethanone is CC1CCCCC1OCC(=O)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(2-methylcyclohexyl)oxyethanone?
The InChIKey is ZOZMBKFFFBLZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2O2S/c1-8-4-2-3-5-11(8)17-7-10(16)9-6-12(14)18-13(9)15/h6,8,11H,2-5,7H2,1H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(2-methylcyclohexyl)oxyethanone?
1-(2,5-dibromothiophen-3-yl)-2-(2-methylcyclohexyl)oxyethanone has a molecular weight of 396.14 g/mol, XLogP of 5.05, 4 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-methylcyclohexyl)oxyethanone is sourced from PubChem (CID 43798473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).