1-(3-bromothiophen-2-yl)-2-(2-ethylcyclohexyl)oxyethanone

C14H19BrO2S — CID 43798171

IUPAC1-(3-bromothiophen-2-yl)-2-(2-ethylcyclohexyl)oxyethanone
SMILESCCC1CCCCC1OCC(=O)c1sccc1Br
InChIInChI=1S/C14H19BrO2S/c1-2-10-5-3-4-6-13(10)17-9-12(16)14-11(15)7-8-18-14/h7-8,10,13H,2-6,9H2,1H3
InChIKeySAGGCQMXISWHOA-UHFFFAOYSA-N
MW331.28 g/mol
LogP4.68
Rot. Bonds5

About 1-(3-bromothiophen-2-yl)-2-(2-ethylcyclohexyl)oxyethanone

1-(3-bromothiophen-2-yl)-2-(2-ethylcyclohexyl)oxyethanone (PubChem CID 43798171) has the molecular formula C14H19BrO2S and a molecular weight of 331.28 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-(2-ethylcyclohexyl)oxyethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-(2-ethylcyclohexyl)oxyethanone
PubChem CID43798171
Molecular FormulaC14H19BrO2S
Molecular Weight331.28 g/mol
Exact Mass330.03
IUPAC Name1-(3-bromothiophen-2-yl)-2-(2-ethylcyclohexyl)oxyethanone
SMILESCCC1CCCCC1OCC(=O)c1sccc1Br
InChIInChI=1S/C14H19BrO2S/c1-2-10-5-3-4-6-13(10)17-9-12(16)14-11(15)7-8-18-14/h7-8,10,13H,2-6,9H2,1H3
InChIKeySAGGCQMXISWHOA-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-ethylcyclohexyl) 3-aminothiophene-2-carboxylate
CID 61308692
1-(2,4-difluorophenyl)-2-(2-ethylcyclohexyl)oxyethanone
CID 43798188
1-(3-bromothiophen-2-yl)-2-(2-ethylpiperidin-1-yl)ethanone
CID 43795192
1-(3-bromothiophen-2-yl)-2-[(2-hydroxycyclohexyl)-methylamino]ethanone
CID 102632869
2-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-cyclopentylamino]acetamide
CID 62037421
1-(3-bromothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)ethanone
CID 43794700
1-(3-bromothiophen-2-yl)-2-[3-(2-methoxyethoxy)propoxy]ethanone
CID 103403696
1-(3-bromothiophen-2-yl)-2-(2-methylpiperidin-1-yl)ethanone
CID 43794419
3-bromo-N-cyclopentyl-N-(2-methylpropyl)thiophene-2-carboxamide
CID 113223704
3-bromo-N,N-dicyclopentylthiophene-2-carboxamide
CID 60619670
1-(3-bromothiophen-2-yl)-2-(cyclopropylamino)ethanone
CID 116555084
(3-bromothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone
CID 63086030

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-(2-ethylcyclohexyl)oxyethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-(2-ethylcyclohexyl)oxyethanone (CID 43798171) is 1-(3-bromothiophen-2-yl)-2-(2-ethylcyclohexyl)oxyethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-(2-ethylcyclohexyl)oxyethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-(2-ethylcyclohexyl)oxyethanone is CCC1CCCCC1OCC(=O)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-(2-ethylcyclohexyl)oxyethanone?
The InChIKey is SAGGCQMXISWHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2S/c1-2-10-5-3-4-6-13(10)17-9-12(16)14-11(15)7-8-18-14/h7-8,10,13H,2-6,9H2,1H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-(2-ethylcyclohexyl)oxyethanone?
1-(3-bromothiophen-2-yl)-2-(2-ethylcyclohexyl)oxyethanone has a molecular weight of 331.28 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-(2-ethylcyclohexyl)oxyethanone is sourced from PubChem (CID 43798171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).