6-(2-chloroethylsulfanyl)-5-nitroquinoline

C11H9ClN2O2S — CID 43810014

IUPAC6-(2-chloroethylsulfanyl)-5-nitroquinoline
SMILESO=[N+]([O-])c1c(SCCCl)ccc2ncccc12
InChIInChI=1S/C11H9ClN2O2S/c12-5-7-17-10-4-3-9-8(2-1-6-13-9)11(10)14(15)16/h1-4,6H,5,7H2
InChIKeyAQUAYBZRMGJVMS-UHFFFAOYSA-N
MW268.73 g/mol
LogP3.47
Rot. Bonds4

About 6-(2-chloroethylsulfanyl)-5-nitroquinoline

6-(2-chloroethylsulfanyl)-5-nitroquinoline (PubChem CID 43810014) has the molecular formula C11H9ClN2O2S and a molecular weight of 268.73 g/mol. Its IUPAC name is 6-(2-chloroethylsulfanyl)-5-nitroquinoline.

Molecular Properties

Compound Name6-(2-chloroethylsulfanyl)-5-nitroquinoline
PubChem CID43810014
Molecular FormulaC11H9ClN2O2S
Molecular Weight268.73 g/mol
Exact Mass268.01
IUPAC Name6-(2-chloroethylsulfanyl)-5-nitroquinoline
SMILESO=[N+]([O-])c1c(SCCCl)ccc2ncccc12
InChIInChI=1S/C11H9ClN2O2S/c12-5-7-17-10-4-3-9-8(2-1-6-13-9)11(10)14(15)16/h1-4,6H,5,7H2
InChIKeyAQUAYBZRMGJVMS-UHFFFAOYSA-N
XLogP3.47
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(2-chloroethylsulfanyl)-5-nitroquinoline with MolForge

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

Launch Full Analysis

Related Compounds

6-(1-chloropropan-2-ylsulfanyl)-5-nitroquinoline
CID 113373866
5,6-dinitroquinoline
CID 119087514
2-(5-nitroquinolin-6-yl)sulfanylpropanoic acid
CID 43809945
6-iodo-5-nitroquinoline
CID 119093453
5-nitroquinolin-6-ol
CID 3997706
N-(4-methylsulfanylbutyl)-5-nitroquinolin-6-amine
CID 115637438
2-(5-nitroquinolin-6-yl)oxyacetic acid
CID 114335171
2-[(5-nitroquinolin-6-yl)amino]ethanol
CID 43809978
N-(3-methylsulfanylbutyl)-5-nitroquinolin-6-amine
CID 115622183
5-nitro-N-(2-propan-2-yloxyethyl)quinolin-6-amine
CID 104577066
1-methoxy-3-(5-nitroquinolin-6-yl)propan-2-one
CID 55163543
4-[methyl-(5-nitroquinolin-6-yl)amino]butan-2-ol
CID 115658317

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethylsulfanyl)-5-nitroquinoline?
The IUPAC name of 6-(2-chloroethylsulfanyl)-5-nitroquinoline (CID 43810014) is 6-(2-chloroethylsulfanyl)-5-nitroquinoline.
What is the SMILES notation for 6-(2-chloroethylsulfanyl)-5-nitroquinoline?
The canonical SMILES for 6-(2-chloroethylsulfanyl)-5-nitroquinoline is O=[N+]([O-])c1c(SCCCl)ccc2ncccc12.
What is the InChIKey of 6-(2-chloroethylsulfanyl)-5-nitroquinoline?
The InChIKey is AQUAYBZRMGJVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S/c12-5-7-17-10-4-3-9-8(2-1-6-13-9)11(10)14(15)16/h1-4,6H,5,7H2.
What are the key properties of 6-(2-chloroethylsulfanyl)-5-nitroquinoline?
6-(2-chloroethylsulfanyl)-5-nitroquinoline has a molecular weight of 268.73 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethylsulfanyl)-5-nitroquinoline is sourced from PubChem (CID 43810014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).