5-bromo-7-[(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

C13H10Br2O4S2 — CID 59591619

IUPAC5-bromo-7-[(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESBrc1sc(Cc2sc(Br)c3c2OCCO3)c2c1OCCO2
InChIInChI=1S/C13H10Br2O4S2/c14-12-10-8(16-1-3-18-10)6(20-12)5-7-9-11(13(15)21-7)19-4-2-17-9/h1-5H2
InChIKeyKMMKGNVQMYNPPY-UHFFFAOYSA-N
MW454.16 g/mol
LogP4.47
Rot. Bonds2

About 5-bromo-7-[(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

5-bromo-7-[(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 59591619) has the molecular formula C13H10Br2O4S2 and a molecular weight of 454.16 g/mol. Its IUPAC name is 5-bromo-7-[(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name5-bromo-7-[(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID59591619
Molecular FormulaC13H10Br2O4S2
Molecular Weight454.16 g/mol
Exact Mass451.84
IUPAC Name5-bromo-7-[(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESBrc1sc(Cc2sc(Br)c3c2OCCO3)c2c1OCCO2
InChIInChI=1S/C13H10Br2O4S2/c14-12-10-8(16-1-3-18-10)6(20-12)5-7-9-11(13(15)21-7)19-4-2-17-9/h1-5H2
InChIKeyKMMKGNVQMYNPPY-UHFFFAOYSA-N
XLogP4.47
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.16
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-bromo-7-[(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-[(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 5-bromo-7-[(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 59591619) is 5-bromo-7-[(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 5-bromo-7-[(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 5-bromo-7-[(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is Brc1sc(Cc2sc(Br)c3c2OCCO3)c2c1OCCO2.
What is the InChIKey of 5-bromo-7-[(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is KMMKGNVQMYNPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2O4S2/c14-12-10-8(16-1-3-18-10)6(20-12)5-7-9-11(13(15)21-7)19-4-2-17-9/h1-5H2.
What are the key properties of 5-bromo-7-[(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
5-bromo-7-[(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 454.16 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-[(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 59591619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).