2-(3,4-dichlorophenyl)sulfanyl-5-nitropyridine

C11H6Cl2N2O2S — CID 901295

IUPAC2-(3,4-dichlorophenyl)sulfanyl-5-nitropyridine
SMILESO=[N+]([O-])c1ccc(Sc2ccc(Cl)c(Cl)c2)nc1
InChIInChI=1S/C11H6Cl2N2O2S/c12-9-3-2-8(5-10(9)13)18-11-4-1-7(6-14-11)15(16)17/h1-6H
InChIKeyBCBVFNWTCSBZRY-UHFFFAOYSA-N
MW301.15 g/mol
LogP4.45
Rot. Bonds3

About 2-(3,4-dichlorophenyl)sulfanyl-5-nitropyridine

2-(3,4-dichlorophenyl)sulfanyl-5-nitropyridine (PubChem CID 901295) has the molecular formula C11H6Cl2N2O2S and a molecular weight of 301.15 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)sulfanyl-5-nitropyridine.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)sulfanyl-5-nitropyridine
PubChem CID901295
Molecular FormulaC11H6Cl2N2O2S
Molecular Weight301.15 g/mol
Exact Mass299.95
IUPAC Name2-(3,4-dichlorophenyl)sulfanyl-5-nitropyridine
SMILESO=[N+]([O-])c1ccc(Sc2ccc(Cl)c(Cl)c2)nc1
InChIInChI=1S/C11H6Cl2N2O2S/c12-9-3-2-8(5-10(9)13)18-11-4-1-7(6-14-11)15(16)17/h1-6H
InChIKeyBCBVFNWTCSBZRY-UHFFFAOYSA-N
XLogP4.45
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.15
LogP ≤ 54.45
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'}

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Related Compounds

2-((2-Chloro-6-fluorobenzyl)sulfanyl)-5-nitropyridine
CID 588851
2-[(4-Chlorophenyl)thio]-3-nitropyridine
CID 2774370
2-[(2,4,5-Trichlorophenyl)thio]-3-pyridinamine
CID 901289
5-Nitro-2-phenylsulfanylpyridine
CID 699570
2-[(3-Chlorophenyl)sulfanyl]-3-pyridinylamine
CID 901296
2-[(4-Fluorophenyl)sulfanyl]-3-nitropyridine
CID 819329
2-[(4-Chloro-2-nitrophenyl)thio]pyridine
CID 2804210
4-(4-Chloro-2-nitrophenyl)sulfanylpyridine
CID 101886683
2-(2-Chlorophenyl)sulfanyl-3-nitropyridine
CID 902037
2-(5-Chloro-2-nitrophenyl)sulfanylpyridine
CID 959555
2-[(2-Chloro-4-nitrophenyl)thio]pyridine
CID 895264
2-[(2-Chlorophenyl)sulfanyl]-5-nitropyridine
CID 901283

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)sulfanyl-5-nitropyridine?
The IUPAC name of 2-(3,4-dichlorophenyl)sulfanyl-5-nitropyridine (CID 901295) is 2-(3,4-dichlorophenyl)sulfanyl-5-nitropyridine.
What is the SMILES notation for 2-(3,4-dichlorophenyl)sulfanyl-5-nitropyridine?
The canonical SMILES for 2-(3,4-dichlorophenyl)sulfanyl-5-nitropyridine is O=[N+]([O-])c1ccc(Sc2ccc(Cl)c(Cl)c2)nc1.
What is the InChIKey of 2-(3,4-dichlorophenyl)sulfanyl-5-nitropyridine?
The InChIKey is BCBVFNWTCSBZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2N2O2S/c12-9-3-2-8(5-10(9)13)18-11-4-1-7(6-14-11)15(16)17/h1-6H.
What are the key properties of 2-(3,4-dichlorophenyl)sulfanyl-5-nitropyridine?
2-(3,4-dichlorophenyl)sulfanyl-5-nitropyridine has a molecular weight of 301.15 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)sulfanyl-5-nitropyridine is sourced from PubChem (CID 901295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).