1-(6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl)ethanone

C9H9BrO3S — CID 82378763

IUPAC1-(6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl)ethanone
SMILESCC(=O)c1sc(Br)c2c1OCCCO2
InChIInChI=1S/C9H9BrO3S/c1-5(11)8-6-7(9(10)14-8)13-4-2-3-12-6/h2-4H2,1H3
InChIKeyTUWQEUKWGZUFGD-UHFFFAOYSA-N
MW277.14 g/mol
LogP2.87
Rot. Bonds1

About 1-(6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl)ethanone

1-(6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl)ethanone (PubChem CID 82378763) has the molecular formula C9H9BrO3S and a molecular weight of 277.14 g/mol. Its IUPAC name is 1-(6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl)ethanone.

Molecular Properties

Compound Name1-(6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl)ethanone
PubChem CID82378763
Molecular FormulaC9H9BrO3S
Molecular Weight277.14 g/mol
Exact Mass275.95
IUPAC Name1-(6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl)ethanone
SMILESCC(=O)c1sc(Br)c2c1OCCCO2
InChIInChI=1S/C9H9BrO3S/c1-5(11)8-6-7(9(10)14-8)13-4-2-3-12-6/h2-4H2,1H3
InChIKeyTUWQEUKWGZUFGD-UHFFFAOYSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.14
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl)ethanone?
The IUPAC name of 1-(6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl)ethanone (CID 82378763) is 1-(6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl)ethanone.
What is the SMILES notation for 1-(6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl)ethanone?
The canonical SMILES for 1-(6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl)ethanone is CC(=O)c1sc(Br)c2c1OCCCO2.
What is the InChIKey of 1-(6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl)ethanone?
The InChIKey is TUWQEUKWGZUFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3S/c1-5(11)8-6-7(9(10)14-8)13-4-2-3-12-6/h2-4H2,1H3.
What are the key properties of 1-(6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl)ethanone?
1-(6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl)ethanone has a molecular weight of 277.14 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl)ethanone is sourced from PubChem (CID 82378763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).