5-bromo-7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine

C12H9BrO2S — CID 58330965

IUPAC5-bromo-7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESBrc1sc(-c2ccccc2)c2c1OCCO2
InChIInChI=1S/C12H9BrO2S/c13-12-10-9(14-6-7-15-10)11(16-12)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyMAKNZVVEIBIHCM-UHFFFAOYSA-N
MW297.17 g/mol
LogP3.95
Rot. Bonds1

About 5-bromo-7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine

5-bromo-7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 58330965) has the molecular formula C12H9BrO2S and a molecular weight of 297.17 g/mol. Its IUPAC name is 5-bromo-7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name5-bromo-7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID58330965
Molecular FormulaC12H9BrO2S
Molecular Weight297.17 g/mol
Exact Mass295.95
IUPAC Name5-bromo-7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESBrc1sc(-c2ccccc2)c2c1OCCO2
InChIInChI=1S/C12H9BrO2S/c13-12-10-9(14-6-7-15-10)11(16-12)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyMAKNZVVEIBIHCM-UHFFFAOYSA-N
XLogP3.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 5-bromo-7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 58330965) is 5-bromo-7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 5-bromo-7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 5-bromo-7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine is Brc1sc(-c2ccccc2)c2c1OCCO2.
What is the InChIKey of 5-bromo-7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is MAKNZVVEIBIHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO2S/c13-12-10-9(14-6-7-15-10)11(16-12)8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 5-bromo-7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
5-bromo-7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 297.17 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 58330965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).