4,10-dibromo-5-[2-(2-methoxyethoxy)ethoxy]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C13H12Br2O3S3 — CID 58309374

IUPAC4,10-dibromo-5-[2-(2-methoxyethoxy)ethoxy]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCOCCOCCOc1c(Br)sc2c1sc1cc(Br)sc12
InChIInChI=1S/C13H12Br2O3S3/c1-16-2-3-17-4-5-18-9-11-12(21-13(9)15)10-7(19-11)6-8(14)20-10/h6H,2-5H2,1H3
InChIKeyVFVCKNWHCDVOCD-UHFFFAOYSA-N
MW472.25 g/mol
LogP5.74
Rot. Bonds7

About 4,10-dibromo-5-[2-(2-methoxyethoxy)ethoxy]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

4,10-dibromo-5-[2-(2-methoxyethoxy)ethoxy]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 58309374) has the molecular formula C13H12Br2O3S3 and a molecular weight of 472.25 g/mol. Its IUPAC name is 4,10-dibromo-5-[2-(2-methoxyethoxy)ethoxy]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name4,10-dibromo-5-[2-(2-methoxyethoxy)ethoxy]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID58309374
Molecular FormulaC13H12Br2O3S3
Molecular Weight472.25 g/mol
Exact Mass469.83
IUPAC Name4,10-dibromo-5-[2-(2-methoxyethoxy)ethoxy]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCOCCOCCOc1c(Br)sc2c1sc1cc(Br)sc12
InChIInChI=1S/C13H12Br2O3S3/c1-16-2-3-17-4-5-18-9-11-12(21-13(9)15)10-7(19-11)6-8(14)20-10/h6H,2-5H2,1H3
InChIKeyVFVCKNWHCDVOCD-UHFFFAOYSA-N
XLogP5.74
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.25
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,10-dibromo-5-[2-(2-methoxyethoxy)ethoxy]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 4,10-dibromo-5-[2-(2-methoxyethoxy)ethoxy]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 58309374) is 4,10-dibromo-5-[2-(2-methoxyethoxy)ethoxy]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 4,10-dibromo-5-[2-(2-methoxyethoxy)ethoxy]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 4,10-dibromo-5-[2-(2-methoxyethoxy)ethoxy]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is COCCOCCOc1c(Br)sc2c1sc1cc(Br)sc12.
What is the InChIKey of 4,10-dibromo-5-[2-(2-methoxyethoxy)ethoxy]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is VFVCKNWHCDVOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2O3S3/c1-16-2-3-17-4-5-18-9-11-12(21-13(9)15)10-7(19-11)6-8(14)20-10/h6H,2-5H2,1H3.
What are the key properties of 4,10-dibromo-5-[2-(2-methoxyethoxy)ethoxy]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
4,10-dibromo-5-[2-(2-methoxyethoxy)ethoxy]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 472.25 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-dibromo-5-[2-(2-methoxyethoxy)ethoxy]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 58309374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).