2-(4-chloro-2-nitrophenyl)sulfanylquinoline

C15H9ClN2O2S — CID 1211457

IUPAC2-(4-chloro-2-nitrophenyl)sulfanylquinoline
SMILESO=[N+]([O-])c1cc(Cl)ccc1Sc1ccc2ccccc2n1
InChIInChI=1S/C15H9ClN2O2S/c16-11-6-7-14(13(9-11)18(19)20)21-15-8-5-10-3-1-2-4-12(10)17-15/h1-9H
InChIKeyHXRJWSFVXPFLQN-UHFFFAOYSA-N
MW316.77 g/mol
LogP4.95
Rot. Bonds3

About 2-(4-chloro-2-nitrophenyl)sulfanylquinoline

2-(4-chloro-2-nitrophenyl)sulfanylquinoline (PubChem CID 1211457) has the molecular formula C15H9ClN2O2S and a molecular weight of 316.77 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenyl)sulfanylquinoline.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenyl)sulfanylquinoline
PubChem CID1211457
Molecular FormulaC15H9ClN2O2S
Molecular Weight316.77 g/mol
Exact Mass316.01
IUPAC Name2-(4-chloro-2-nitrophenyl)sulfanylquinoline
SMILESO=[N+]([O-])c1cc(Cl)ccc1Sc1ccc2ccccc2n1
InChIInChI=1S/C15H9ClN2O2S/c16-11-6-7-14(13(9-11)18(19)20)21-15-8-5-10-3-1-2-4-12(10)17-15/h1-9H
InChIKeyHXRJWSFVXPFLQN-UHFFFAOYSA-N
XLogP4.95
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-chloro-2-nitrophenyl)sulfanylquinoline 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-(4-chloro-2-nitrophenyl)sulfanylquinoline?
The IUPAC name of 2-(4-chloro-2-nitrophenyl)sulfanylquinoline (CID 1211457) is 2-(4-chloro-2-nitrophenyl)sulfanylquinoline.
What is the SMILES notation for 2-(4-chloro-2-nitrophenyl)sulfanylquinoline?
The canonical SMILES for 2-(4-chloro-2-nitrophenyl)sulfanylquinoline is O=[N+]([O-])c1cc(Cl)ccc1Sc1ccc2ccccc2n1.
What is the InChIKey of 2-(4-chloro-2-nitrophenyl)sulfanylquinoline?
The InChIKey is HXRJWSFVXPFLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O2S/c16-11-6-7-14(13(9-11)18(19)20)21-15-8-5-10-3-1-2-4-12(10)17-15/h1-9H.
What are the key properties of 2-(4-chloro-2-nitrophenyl)sulfanylquinoline?
2-(4-chloro-2-nitrophenyl)sulfanylquinoline has a molecular weight of 316.77 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenyl)sulfanylquinoline is sourced from PubChem (CID 1211457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).