2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carbaldehyde

C9H9Br2NOS — CID 89116473

IUPAC2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carbaldehyde
SMILESO=CN1CCc2sc(Br)c(Br)c2CC1
InChIInChI=1S/C9H9Br2NOS/c10-8-6-1-3-12(5-13)4-2-7(6)14-9(8)11/h5H,1-4H2
InChIKeyOZPAWRZXSAWDTD-UHFFFAOYSA-N
MW339.05 g/mol
LogP2.83
Rot. Bonds1

About 2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carbaldehyde

2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carbaldehyde (PubChem CID 89116473) has the molecular formula C9H9Br2NOS and a molecular weight of 339.05 g/mol. Its IUPAC name is 2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carbaldehyde.

Molecular Properties

Compound Name2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carbaldehyde
PubChem CID89116473
Molecular FormulaC9H9Br2NOS
Molecular Weight339.05 g/mol
Exact Mass336.88
IUPAC Name2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carbaldehyde
SMILESO=CN1CCc2sc(Br)c(Br)c2CC1
InChIInChI=1S/C9H9Br2NOS/c10-8-6-1-3-12(5-13)4-2-7(6)14-9(8)11/h5H,1-4H2
InChIKeyOZPAWRZXSAWDTD-UHFFFAOYSA-N
XLogP2.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.05
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carbaldehyde?
The IUPAC name of 2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carbaldehyde (CID 89116473) is 2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carbaldehyde.
What is the SMILES notation for 2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carbaldehyde?
The canonical SMILES for 2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carbaldehyde is O=CN1CCc2sc(Br)c(Br)c2CC1.
What is the InChIKey of 2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carbaldehyde?
The InChIKey is OZPAWRZXSAWDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2NOS/c10-8-6-1-3-12(5-13)4-2-7(6)14-9(8)11/h5H,1-4H2.
What are the key properties of 2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carbaldehyde?
2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carbaldehyde has a molecular weight of 339.05 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carbaldehyde is sourced from PubChem (CID 89116473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).