5,7-dibromo-3-chloro-2,3-dihydrothieno[3,4-b][1,4]dioxine

C6H3Br2ClO2S — CID 89423982

IUPAC5,7-dibromo-3-chloro-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESClC1COc2c(Br)sc(Br)c2O1
InChIInChI=1S/C6H3Br2ClO2S/c7-5-3-4(6(8)12-5)11-2(9)1-10-3/h2H,1H2
InChIKeyCZKBHIIFLYQMJV-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.61
Rot. Bonds

About 5,7-dibromo-3-chloro-2,3-dihydrothieno[3,4-b][1,4]dioxine

5,7-dibromo-3-chloro-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 89423982) has the molecular formula C6H3Br2ClO2S and a molecular weight of 334.42 g/mol. Its IUPAC name is 5,7-dibromo-3-chloro-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name5,7-dibromo-3-chloro-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID89423982
Molecular FormulaC6H3Br2ClO2S
Molecular Weight334.42 g/mol
Exact Mass331.79
IUPAC Name5,7-dibromo-3-chloro-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESClC1COc2c(Br)sc(Br)c2O1
InChIInChI=1S/C6H3Br2ClO2S/c7-5-3-4(6(8)12-5)11-2(9)1-10-3/h2H,1H2
InChIKeyCZKBHIIFLYQMJV-UHFFFAOYSA-N
XLogP3.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-3-chloro-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 5,7-dibromo-3-chloro-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 89423982) is 5,7-dibromo-3-chloro-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 5,7-dibromo-3-chloro-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 5,7-dibromo-3-chloro-2,3-dihydrothieno[3,4-b][1,4]dioxine is ClC1COc2c(Br)sc(Br)c2O1.
What is the InChIKey of 5,7-dibromo-3-chloro-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is CZKBHIIFLYQMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Br2ClO2S/c7-5-3-4(6(8)12-5)11-2(9)1-10-3/h2H,1H2.
What are the key properties of 5,7-dibromo-3-chloro-2,3-dihydrothieno[3,4-b][1,4]dioxine?
5,7-dibromo-3-chloro-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 334.42 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-3-chloro-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 89423982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).