4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-1,3-oxazole

C9H6BrNO3S — CID 84715878

IUPAC4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-1,3-oxazole
SMILESBrc1sc(-c2cocn2)c2c1OCCO2
InChIInChI=1S/C9H6BrNO3S/c10-9-7-6(13-1-2-14-7)8(15-9)5-3-12-4-11-5/h3-4H,1-2H2
InChIKeyCOEXJTSPZCRTHL-UHFFFAOYSA-N
MW288.12 g/mol
LogP2.94
Rot. Bonds1

About 4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-1,3-oxazole

4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-1,3-oxazole (PubChem CID 84715878) has the molecular formula C9H6BrNO3S and a molecular weight of 288.12 g/mol. Its IUPAC name is 4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-1,3-oxazole.

Molecular Properties

Compound Name4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-1,3-oxazole
PubChem CID84715878
Molecular FormulaC9H6BrNO3S
Molecular Weight288.12 g/mol
Exact Mass286.93
IUPAC Name4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-1,3-oxazole
SMILESBrc1sc(-c2cocn2)c2c1OCCO2
InChIInChI=1S/C9H6BrNO3S/c10-9-7-6(13-1-2-14-7)8(15-9)5-3-12-4-11-5/h3-4H,1-2H2
InChIKeyCOEXJTSPZCRTHL-UHFFFAOYSA-N
XLogP2.94
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.12
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-4-pyridin-3-yl-1,3-thiazole
CID 84715890
5-bromo-7-[4-(2,2-diphenylethenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 58232997
2,5-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]pyridine
CID 102265685
4-(5-chloro-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-N-methyl-1,3-thiazol-2-amine
CID 84715904
magnesium;5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxine;bis(5,7-dithiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine);methane;2H-thiophen-2-ide;bromide
CID 158440326
3-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-N,N-dimethylpropan-1-amine
CID 170867134
5,7-bis(4-methylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 102336686
1-(6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl)ethanone
CID 82378763
4,6-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one
CID 44557252
3,6,9,12-tetraoxatricyclo[6.4.2.02,7]tetradeca-1,7,13-triene
CID 54006719
4-(1,3-oxazol-4-yl)benzene-1,2-diol
CID 115014795
1,3-oxazole-4-carbothialdehyde
CID 101009256

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-1,3-oxazole?
The IUPAC name of 4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-1,3-oxazole (CID 84715878) is 4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-1,3-oxazole.
What is the SMILES notation for 4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-1,3-oxazole?
The canonical SMILES for 4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-1,3-oxazole is Brc1sc(-c2cocn2)c2c1OCCO2.
What is the InChIKey of 4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-1,3-oxazole?
The InChIKey is COEXJTSPZCRTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO3S/c10-9-7-6(13-1-2-14-7)8(15-9)5-3-12-4-11-5/h3-4H,1-2H2.
What are the key properties of 4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-1,3-oxazole?
4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-1,3-oxazole has a molecular weight of 288.12 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-1,3-oxazole is sourced from PubChem (CID 84715878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).