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

C14H18Br2O2S — CID 114248654

IUPAC2-(cycloheptylmethoxy)-1-(2,5-dibromothiophen-3-yl)ethanone
SMILESO=C(COCC1CCCCCC1)c1cc(Br)sc1Br
InChIInChI=1S/C14H18Br2O2S/c15-13-7-11(14(16)19-13)12(17)9-18-8-10-5-3-1-2-4-6-10/h7,10H,1-6,8-9H2
InChIKeyZNJRAPVOYAKVHE-UHFFFAOYSA-N
MW410.17 g/mol
LogP5.44
Rot. Bonds5

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

2-(cycloheptylmethoxy)-1-(2,5-dibromothiophen-3-yl)ethanone (PubChem CID 114248654) has the molecular formula C14H18Br2O2S and a molecular weight of 410.17 g/mol. Its IUPAC name is 2-(cycloheptylmethoxy)-1-(2,5-dibromothiophen-3-yl)ethanone.

Molecular Properties

Compound Name2-(cycloheptylmethoxy)-1-(2,5-dibromothiophen-3-yl)ethanone
PubChem CID114248654
Molecular FormulaC14H18Br2O2S
Molecular Weight410.17 g/mol
Exact Mass407.94
IUPAC Name2-(cycloheptylmethoxy)-1-(2,5-dibromothiophen-3-yl)ethanone
SMILESO=C(COCC1CCCCCC1)c1cc(Br)sc1Br
InChIInChI=1S/C14H18Br2O2S/c15-13-7-11(14(16)19-13)12(17)9-18-8-10-5-3-1-2-4-6-10/h7,10H,1-6,8-9H2
InChIKeyZNJRAPVOYAKVHE-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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Related Compounds

2-cyclohexyl-1-(2,5-dibromothiophen-3-yl)ethanone
CID 43344907
2-(cyclopentylmethylsulfinyl)-1-(2,5-dibromothiophen-3-yl)ethanone
CID 64640785
1-(2,5-dibromothiophen-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone
CID 82956286
cycloheptyl-(2,5-dibromothiophen-3-yl)methanone
CID 63491664
cyclooctyl-(2,5-dibromothiophen-3-yl)methanone
CID 65018538
1-(4-bromophenyl)-2-(cyclopentylmethoxy)ethanone
CID 66321803
1-(2-chlorophenyl)-2-(cyclopentylmethoxy)ethanone
CID 66322654
1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114225680
1-(2,5-dibromothiophen-3-yl)-2-piperidin-1-ylethanone
CID 43227146
1-(2,5-dibromothiophen-3-yl)-2-(2-phenoxyethoxy)ethanone
CID 43798615
2-(cyclohexylmethoxy)-1-(4-fluorophenyl)ethanone
CID 62383925
1-(2,5-dibromothiophen-3-yl)-2-(2,6-dimethyloxan-4-yl)oxyethanone
CID 113369250

Frequently Asked Questions

What is the IUPAC name of 2-(cycloheptylmethoxy)-1-(2,5-dibromothiophen-3-yl)ethanone?
The IUPAC name of 2-(cycloheptylmethoxy)-1-(2,5-dibromothiophen-3-yl)ethanone (CID 114248654) is 2-(cycloheptylmethoxy)-1-(2,5-dibromothiophen-3-yl)ethanone.
What is the SMILES notation for 2-(cycloheptylmethoxy)-1-(2,5-dibromothiophen-3-yl)ethanone?
The canonical SMILES for 2-(cycloheptylmethoxy)-1-(2,5-dibromothiophen-3-yl)ethanone is O=C(COCC1CCCCCC1)c1cc(Br)sc1Br.
What is the InChIKey of 2-(cycloheptylmethoxy)-1-(2,5-dibromothiophen-3-yl)ethanone?
The InChIKey is ZNJRAPVOYAKVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2O2S/c15-13-7-11(14(16)19-13)12(17)9-18-8-10-5-3-1-2-4-6-10/h7,10H,1-6,8-9H2.
What are the key properties of 2-(cycloheptylmethoxy)-1-(2,5-dibromothiophen-3-yl)ethanone?
2-(cycloheptylmethoxy)-1-(2,5-dibromothiophen-3-yl)ethanone 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 2-(cycloheptylmethoxy)-1-(2,5-dibromothiophen-3-yl)ethanone is sourced from PubChem (CID 114248654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).