1-(2,5-dibromothiophen-3-yl)-2-heptoxyethanone

C13H18Br2O2S — CID 43800130

IUPAC1-(2,5-dibromothiophen-3-yl)-2-heptoxyethanone
SMILESCCCCCCCOCC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C13H18Br2O2S/c1-2-3-4-5-6-7-17-9-11(16)10-8-12(14)18-13(10)15/h8H,2-7,9H2,1H3
InChIKeyFNOMPMPGAAGTKY-UHFFFAOYSA-N
MW398.16 g/mol
LogP5.44
Rot. Bonds9

About 1-(2,5-dibromothiophen-3-yl)-2-heptoxyethanone

1-(2,5-dibromothiophen-3-yl)-2-heptoxyethanone (PubChem CID 43800130) has the molecular formula C13H18Br2O2S and a molecular weight of 398.16 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-heptoxyethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-heptoxyethanone
PubChem CID43800130
Molecular FormulaC13H18Br2O2S
Molecular Weight398.16 g/mol
Exact Mass395.94
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-heptoxyethanone
SMILESCCCCCCCOCC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C13H18Br2O2S/c1-2-3-4-5-6-7-17-9-11(16)10-8-12(14)18-13(10)15/h8H,2-7,9H2,1H3
InChIKeyFNOMPMPGAAGTKY-UHFFFAOYSA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.16
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-heptoxyethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-heptoxyethanone (CID 43800130) is 1-(2,5-dibromothiophen-3-yl)-2-heptoxyethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-heptoxyethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-heptoxyethanone is CCCCCCCOCC(=O)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-heptoxyethanone?
The InChIKey is FNOMPMPGAAGTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2O2S/c1-2-3-4-5-6-7-17-9-11(16)10-8-12(14)18-13(10)15/h8H,2-7,9H2,1H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-heptoxyethanone?
1-(2,5-dibromothiophen-3-yl)-2-heptoxyethanone has a molecular weight of 398.16 g/mol, XLogP of 5.44, 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-heptoxyethanone is sourced from PubChem (CID 43800130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).