5-bromo-2-(2,3-dimethylphenyl)sulfanyl-6-methyl-3-nitropyridine

C14H13BrN2O2S — CID 21129549

IUPAC5-bromo-2-(2,3-dimethylphenyl)sulfanyl-6-methyl-3-nitropyridine
SMILESCc1cccc(Sc2nc(C)c(Br)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C14H13BrN2O2S/c1-8-5-4-6-13(9(8)2)20-14-12(17(18)19)7-11(15)10(3)16-14/h4-7H,1-3H3
InChIKeyNSKUBKCFXRILSI-UHFFFAOYSA-N
MW353.24 g/mol
LogP4.83
Rot. Bonds3

About 5-bromo-2-(2,3-dimethylphenyl)sulfanyl-6-methyl-3-nitropyridine

5-bromo-2-(2,3-dimethylphenyl)sulfanyl-6-methyl-3-nitropyridine (PubChem CID 21129549) has the molecular formula C14H13BrN2O2S and a molecular weight of 353.24 g/mol. Its IUPAC name is 5-bromo-2-(2,3-dimethylphenyl)sulfanyl-6-methyl-3-nitropyridine.

Molecular Properties

Compound Name5-bromo-2-(2,3-dimethylphenyl)sulfanyl-6-methyl-3-nitropyridine
PubChem CID21129549
Molecular FormulaC14H13BrN2O2S
Molecular Weight353.24 g/mol
Exact Mass351.99
IUPAC Name5-bromo-2-(2,3-dimethylphenyl)sulfanyl-6-methyl-3-nitropyridine
SMILESCc1cccc(Sc2nc(C)c(Br)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C14H13BrN2O2S/c1-8-5-4-6-13(9(8)2)20-14-12(17(18)19)7-11(15)10(3)16-14/h4-7H,1-3H3
InChIKeyNSKUBKCFXRILSI-UHFFFAOYSA-N
XLogP4.83
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 54.83
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,3-dimethylphenyl)sulfanyl-6-methyl-3-nitropyridine?
The IUPAC name of 5-bromo-2-(2,3-dimethylphenyl)sulfanyl-6-methyl-3-nitropyridine (CID 21129549) is 5-bromo-2-(2,3-dimethylphenyl)sulfanyl-6-methyl-3-nitropyridine.
What is the SMILES notation for 5-bromo-2-(2,3-dimethylphenyl)sulfanyl-6-methyl-3-nitropyridine?
The canonical SMILES for 5-bromo-2-(2,3-dimethylphenyl)sulfanyl-6-methyl-3-nitropyridine is Cc1cccc(Sc2nc(C)c(Br)cc2[N+](=O)[O-])c1C.
What is the InChIKey of 5-bromo-2-(2,3-dimethylphenyl)sulfanyl-6-methyl-3-nitropyridine?
The InChIKey is NSKUBKCFXRILSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S/c1-8-5-4-6-13(9(8)2)20-14-12(17(18)19)7-11(15)10(3)16-14/h4-7H,1-3H3.
What are the key properties of 5-bromo-2-(2,3-dimethylphenyl)sulfanyl-6-methyl-3-nitropyridine?
5-bromo-2-(2,3-dimethylphenyl)sulfanyl-6-methyl-3-nitropyridine has a molecular weight of 353.24 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,3-dimethylphenyl)sulfanyl-6-methyl-3-nitropyridine is sourced from PubChem (CID 21129549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).