3-[chloro-(4,5-dibromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine

C13H9Br2ClO2S — CID 80534425

IUPAC3-[chloro-(4,5-dibromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESClC(c1cc(Br)c(Br)s1)C1COc2ccccc2O1
InChIInChI=1S/C13H9Br2ClO2S/c14-7-5-11(19-13(7)15)12(16)10-6-17-8-3-1-2-4-9(8)18-10/h1-5,10,12H,6H2
InChIKeyMUXDWUPCZCEASW-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.39
Rot. Bonds2

About 3-[chloro-(4,5-dibromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine

3-[chloro-(4,5-dibromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 80534425) has the molecular formula C13H9Br2ClO2S and a molecular weight of 424.54 g/mol. Its IUPAC name is 3-[chloro-(4,5-dibromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name3-[chloro-(4,5-dibromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID80534425
Molecular FormulaC13H9Br2ClO2S
Molecular Weight424.54 g/mol
Exact Mass421.84
IUPAC Name3-[chloro-(4,5-dibromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESClC(c1cc(Br)c(Br)s1)C1COc2ccccc2O1
InChIInChI=1S/C13H9Br2ClO2S/c14-7-5-11(19-13(7)15)12(16)10-6-17-8-3-1-2-4-9(8)18-10/h1-5,10,12H,6H2
InChIKeyMUXDWUPCZCEASW-UHFFFAOYSA-N
XLogP5.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.39
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 3-[chloro-(4,5-dibromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 3-[chloro-(4,5-dibromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 80534425) is 3-[chloro-(4,5-dibromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 3-[chloro-(4,5-dibromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 3-[chloro-(4,5-dibromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine is ClC(c1cc(Br)c(Br)s1)C1COc2ccccc2O1.
What is the InChIKey of 3-[chloro-(4,5-dibromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is MUXDWUPCZCEASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2ClO2S/c14-7-5-11(19-13(7)15)12(16)10-6-17-8-3-1-2-4-9(8)18-10/h1-5,10,12H,6H2.
What are the key properties of 3-[chloro-(4,5-dibromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
3-[chloro-(4,5-dibromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 424.54 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(4,5-dibromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 80534425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).