2-[bromo-(5-chlorothiophen-2-yl)methyl]-1,4-dioxane

C9H10BrClO2S — CID 62805836

IUPAC2-[bromo-(5-chlorothiophen-2-yl)methyl]-1,4-dioxane
SMILESClc1ccc(C(Br)C2COCCO2)s1
InChIInChI=1S/C9H10BrClO2S/c10-9(6-5-12-3-4-13-6)7-1-2-8(11)14-7/h1-2,6,9H,3-5H2
InChIKeyVIRBJHOWEQVPMH-UHFFFAOYSA-N
MW297.60 g/mol
LogP3.25
Rot. Bonds2

About 2-[bromo-(5-chlorothiophen-2-yl)methyl]-1,4-dioxane

2-[bromo-(5-chlorothiophen-2-yl)methyl]-1,4-dioxane (PubChem CID 62805836) has the molecular formula C9H10BrClO2S and a molecular weight of 297.60 g/mol. Its IUPAC name is 2-[bromo-(5-chlorothiophen-2-yl)methyl]-1,4-dioxane.

Molecular Properties

Compound Name2-[bromo-(5-chlorothiophen-2-yl)methyl]-1,4-dioxane
PubChem CID62805836
Molecular FormulaC9H10BrClO2S
Molecular Weight297.60 g/mol
Exact Mass295.93
IUPAC Name2-[bromo-(5-chlorothiophen-2-yl)methyl]-1,4-dioxane
SMILESClc1ccc(C(Br)C2COCCO2)s1
InChIInChI=1S/C9H10BrClO2S/c10-9(6-5-12-3-4-13-6)7-1-2-8(11)14-7/h1-2,6,9H,3-5H2
InChIKeyVIRBJHOWEQVPMH-UHFFFAOYSA-N
XLogP3.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.60
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chlorothiophen-2-yl)-1-(1,4-dioxan-2-yl)-N-methylmethanamine
CID 62798147
2-[bromo-(5-chlorothiophen-2-yl)methyl]oxolane
CID 61096141
2-[bromo-(2,4-dichlorophenyl)methyl]-1,4-dioxane
CID 62805108
2-[bromo-(4-fluorophenyl)methyl]-1,4-dioxane
CID 62803315
2-[bromo-(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 63441694
2-[bromo-(4-cyclohexylphenyl)methyl]-1,4-dioxane
CID 63440389
6-[bromo(1,4-dioxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 55119859
1-(2,5-dichlorothiophen-3-yl)-1-(1,4-dioxan-2-yl)-N-methylmethanamine
CID 62800274
[(5-chlorothiophen-2-yl)-(oxan-2-yl)methyl]hydrazine
CID 105328186
2-(1-bromoethyl)-5-chlorothiophene
CID 61096745
(4-chlorophenyl)-(1,4-dioxan-2-yl)methanol
CID 62803673
2-[bromo-(2,2-dimethylcyclopentyl)methyl]-5-chlorothiophene
CID 107182254

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(5-chlorothiophen-2-yl)methyl]-1,4-dioxane?
The IUPAC name of 2-[bromo-(5-chlorothiophen-2-yl)methyl]-1,4-dioxane (CID 62805836) is 2-[bromo-(5-chlorothiophen-2-yl)methyl]-1,4-dioxane.
What is the SMILES notation for 2-[bromo-(5-chlorothiophen-2-yl)methyl]-1,4-dioxane?
The canonical SMILES for 2-[bromo-(5-chlorothiophen-2-yl)methyl]-1,4-dioxane is Clc1ccc(C(Br)C2COCCO2)s1.
What is the InChIKey of 2-[bromo-(5-chlorothiophen-2-yl)methyl]-1,4-dioxane?
The InChIKey is VIRBJHOWEQVPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClO2S/c10-9(6-5-12-3-4-13-6)7-1-2-8(11)14-7/h1-2,6,9H,3-5H2.
What are the key properties of 2-[bromo-(5-chlorothiophen-2-yl)methyl]-1,4-dioxane?
2-[bromo-(5-chlorothiophen-2-yl)methyl]-1,4-dioxane has a molecular weight of 297.60 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(5-chlorothiophen-2-yl)methyl]-1,4-dioxane is sourced from PubChem (CID 62805836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).