8-bromo-2-sulfanylidene-1,3-dihydro-1-benzazepine-4-carboxylic acid

C11H8BrNO2S — CID 88593887

IUPAC8-bromo-2-sulfanylidene-1,3-dihydro-1-benzazepine-4-carboxylic acid
SMILESO=C(O)C1=Cc2ccc(Br)cc2NC(=S)C1
InChIInChI=1S/C11H8BrNO2S/c12-8-2-1-6-3-7(11(14)15)4-10(16)13-9(6)5-8/h1-3,5H,4H2,(H,13,16)(H,14,15)
InChIKeyWKEAYGKTMOFTAL-UHFFFAOYSA-N
MW298.16 g/mol
LogP3.06
Rot. Bonds1

About 8-bromo-2-sulfanylidene-1,3-dihydro-1-benzazepine-4-carboxylic acid

8-bromo-2-sulfanylidene-1,3-dihydro-1-benzazepine-4-carboxylic acid (PubChem CID 88593887) has the molecular formula C11H8BrNO2S and a molecular weight of 298.16 g/mol. Its IUPAC name is 8-bromo-2-sulfanylidene-1,3-dihydro-1-benzazepine-4-carboxylic acid.

Molecular Properties

Compound Name8-bromo-2-sulfanylidene-1,3-dihydro-1-benzazepine-4-carboxylic acid
PubChem CID88593887
Molecular FormulaC11H8BrNO2S
Molecular Weight298.16 g/mol
Exact Mass296.95
IUPAC Name8-bromo-2-sulfanylidene-1,3-dihydro-1-benzazepine-4-carboxylic acid
SMILESO=C(O)C1=Cc2ccc(Br)cc2NC(=S)C1
InChIInChI=1S/C11H8BrNO2S/c12-8-2-1-6-3-7(11(14)15)4-10(16)13-9(6)5-8/h1-3,5H,4H2,(H,13,16)(H,14,15)
InChIKeyWKEAYGKTMOFTAL-UHFFFAOYSA-N
XLogP3.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-bromo-2-sulfanylidene-1,3-dihydro-1-benzazepine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-sulfanylidene-1,3-dihydro-1-benzazepine-4-carboxylic acid?
The IUPAC name of 8-bromo-2-sulfanylidene-1,3-dihydro-1-benzazepine-4-carboxylic acid (CID 88593887) is 8-bromo-2-sulfanylidene-1,3-dihydro-1-benzazepine-4-carboxylic acid.
What is the SMILES notation for 8-bromo-2-sulfanylidene-1,3-dihydro-1-benzazepine-4-carboxylic acid?
The canonical SMILES for 8-bromo-2-sulfanylidene-1,3-dihydro-1-benzazepine-4-carboxylic acid is O=C(O)C1=Cc2ccc(Br)cc2NC(=S)C1.
What is the InChIKey of 8-bromo-2-sulfanylidene-1,3-dihydro-1-benzazepine-4-carboxylic acid?
The InChIKey is WKEAYGKTMOFTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO2S/c12-8-2-1-6-3-7(11(14)15)4-10(16)13-9(6)5-8/h1-3,5H,4H2,(H,13,16)(H,14,15).
What are the key properties of 8-bromo-2-sulfanylidene-1,3-dihydro-1-benzazepine-4-carboxylic acid?
8-bromo-2-sulfanylidene-1,3-dihydro-1-benzazepine-4-carboxylic acid has a molecular weight of 298.16 g/mol, XLogP of 3.06, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-sulfanylidene-1,3-dihydro-1-benzazepine-4-carboxylic acid is sourced from PubChem (CID 88593887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).