3-(bromomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine

C7H7BrO2S — CID 56923686

IUPAC3-(bromomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESBrCC1COc2cscc2O1
InChIInChI=1S/C7H7BrO2S/c8-1-5-2-9-6-3-11-4-7(6)10-5/h3-5H,1-2H2
InChIKeyKDSOGKRKOMFASM-UHFFFAOYSA-N
MW235.10 g/mol
LogP2.28
Rot. Bonds1

About 3-(bromomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine

3-(bromomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 56923686) has the molecular formula C7H7BrO2S and a molecular weight of 235.10 g/mol. Its IUPAC name is 3-(bromomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name3-(bromomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID56923686
Molecular FormulaC7H7BrO2S
Molecular Weight235.10 g/mol
Exact Mass233.94
IUPAC Name3-(bromomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESBrCC1COc2cscc2O1
InChIInChI=1S/C7H7BrO2S/c8-1-5-2-9-6-3-11-4-7(6)10-5/h3-5H,1-2H2
InChIKeyKDSOGKRKOMFASM-UHFFFAOYSA-N
XLogP2.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.10
LogP ≤ 52.28
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

3,4-Ethylenedioxythiophene
CID 4421864
2,5-Dibromo-3,4-ethylenedioxythiophene
CID 3834570
2,3-Dihydrothieno(3,4-b)-1,4-dioxin-2-methanol
CID 16067438
2-(Chloromethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 24853615
2-ethyl-2H,3H-thieno(3,4-b)(1,4)dioxine
CID 22486048
2-Butyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 22486049
2-(iodomethyl)-2H,3H-thieno[3,4-b][1,4]dioxine
CID 118523310
2-Methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 12128760
2,3-Dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 23513202
2,3,5,6-Tetrahydrothieno[3,4-b][1,4,7]trioxonine
CID 58807327
(2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-yl)trimethylstannane
CID 12118893
Tributyl(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)stannane
CID 15891053

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 3-(bromomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 56923686) is 3-(bromomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 3-(bromomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 3-(bromomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine is BrCC1COc2cscc2O1.
What is the InChIKey of 3-(bromomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is KDSOGKRKOMFASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO2S/c8-1-5-2-9-6-3-11-4-7(6)10-5/h3-5H,1-2H2.
What are the key properties of 3-(bromomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
3-(bromomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 235.10 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 56923686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).