2-(2-bromophenyl)sulfanyl-1-(6-chloro-3-pyridinyl)ethanone

C13H9BrClNOS — CID 57398488

IUPAC2-(2-bromophenyl)sulfanyl-1-(6-chloro-3-pyridinyl)ethanone
SMILESO=C(CSc1ccccc1Br)c1ccc(Cl)nc1
InChIInChI=1S/C13H9BrClNOS/c14-10-3-1-2-4-12(10)18-8-11(17)9-5-6-13(15)16-7-9/h1-7H,8H2
InChIKeyNHNGVLKLLVHWEV-UHFFFAOYSA-N
MW342.65 g/mol
LogP4.47
Rot. Bonds4

About 2-(2-bromophenyl)sulfanyl-1-(6-chloro-3-pyridinyl)ethanone

2-(2-bromophenyl)sulfanyl-1-(6-chloro-3-pyridinyl)ethanone (PubChem CID 57398488) has the molecular formula C13H9BrClNOS and a molecular weight of 342.65 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-1-(6-chloro-3-pyridinyl)ethanone.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-1-(6-chloro-3-pyridinyl)ethanone
PubChem CID57398488
Molecular FormulaC13H9BrClNOS
Molecular Weight342.65 g/mol
Exact Mass340.93
IUPAC Name2-(2-bromophenyl)sulfanyl-1-(6-chloro-3-pyridinyl)ethanone
SMILESO=C(CSc1ccccc1Br)c1ccc(Cl)nc1
InChIInChI=1S/C13H9BrClNOS/c14-10-3-1-2-4-12(10)18-8-11(17)9-5-6-13(15)16-7-9/h1-7H,8H2
InChIKeyNHNGVLKLLVHWEV-UHFFFAOYSA-N
XLogP4.47
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.65
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-(2-bromophenyl)sulfanyl-1-(6-chloro-3-pyridinyl)ethanone 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 2-(2-bromophenyl)sulfanyl-1-(6-chloro-3-pyridinyl)ethanone?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-1-(6-chloro-3-pyridinyl)ethanone (CID 57398488) is 2-(2-bromophenyl)sulfanyl-1-(6-chloro-3-pyridinyl)ethanone.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-1-(6-chloro-3-pyridinyl)ethanone?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-1-(6-chloro-3-pyridinyl)ethanone is O=C(CSc1ccccc1Br)c1ccc(Cl)nc1.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-1-(6-chloro-3-pyridinyl)ethanone?
The InChIKey is NHNGVLKLLVHWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNOS/c14-10-3-1-2-4-12(10)18-8-11(17)9-5-6-13(15)16-7-9/h1-7H,8H2.
What are the key properties of 2-(2-bromophenyl)sulfanyl-1-(6-chloro-3-pyridinyl)ethanone?
2-(2-bromophenyl)sulfanyl-1-(6-chloro-3-pyridinyl)ethanone has a molecular weight of 342.65 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-1-(6-chloro-3-pyridinyl)ethanone is sourced from PubChem (CID 57398488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).