2-(3,5-dimethyl-2-nitrophenyl)sulfanyl-1-oxidopyridin-1-ium

C13H12N2O3S — CID 2777758

IUPAC2-(3,5-dimethyl-2-nitrophenyl)sulfanyl-1-oxidopyridin-1-ium
SMILESCc1cc(C)c([N+](=O)[O-])c(Sc2cccc[n+]2[O-])c1
InChIInChI=1S/C13H12N2O3S/c1-9-7-10(2)13(15(17)18)11(8-9)19-12-5-3-4-6-14(12)16/h3-8H,1-2H3
InChIKeyWEPCMESFQXAKKJ-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.00
Rot. Bonds3

About 2-(3,5-dimethyl-2-nitrophenyl)sulfanyl-1-oxidopyridin-1-ium

2-(3,5-dimethyl-2-nitrophenyl)sulfanyl-1-oxidopyridin-1-ium (PubChem CID 2777758) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-(3,5-dimethyl-2-nitrophenyl)sulfanyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-(3,5-dimethyl-2-nitrophenyl)sulfanyl-1-oxidopyridin-1-ium
PubChem CID2777758
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name2-(3,5-dimethyl-2-nitrophenyl)sulfanyl-1-oxidopyridin-1-ium
SMILESCc1cc(C)c([N+](=O)[O-])c(Sc2cccc[n+]2[O-])c1
InChIInChI=1S/C13H12N2O3S/c1-9-7-10(2)13(15(17)18)11(8-9)19-12-5-3-4-6-14(12)16/h3-8H,1-2H3
InChIKeyWEPCMESFQXAKKJ-UHFFFAOYSA-N
XLogP3.00
TPSA70.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-methyl-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 5123456
(2S)-N-(2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795583
1-(dinitromethyl)-3,5-dimethyl-2-nitrobenzene
CID 54194560
3-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-2-one
CID 130611617
2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane
CID 145260631
1-oxido-2-(2,4,6-trimethylphenoxy)pyridin-1-ium
CID 140976101
1-fluoro-3-(3-methylphenyl)sulfanyl-2-nitrobenzene
CID 62688959
2,3,4,5-tetrachloro-6-(1-oxidopyridin-1-ium-2-yl)sulfanylpyridine
CID 20526599
potassium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;acetate
CID 88738121
3,5-dimethyl-2-nitrobenzoic acid
CID 19863989
1-chloro-5-methyl-3-methylsulfanyl-2-nitrobenzene
CID 130935670
2,6-dimethyl-4-methylsulfanyl-3-nitropyridine
CID 10512161

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-2-nitrophenyl)sulfanyl-1-oxidopyridin-1-ium?
The IUPAC name of 2-(3,5-dimethyl-2-nitrophenyl)sulfanyl-1-oxidopyridin-1-ium (CID 2777758) is 2-(3,5-dimethyl-2-nitrophenyl)sulfanyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-(3,5-dimethyl-2-nitrophenyl)sulfanyl-1-oxidopyridin-1-ium?
The canonical SMILES for 2-(3,5-dimethyl-2-nitrophenyl)sulfanyl-1-oxidopyridin-1-ium is Cc1cc(C)c([N+](=O)[O-])c(Sc2cccc[n+]2[O-])c1.
What is the InChIKey of 2-(3,5-dimethyl-2-nitrophenyl)sulfanyl-1-oxidopyridin-1-ium?
The InChIKey is WEPCMESFQXAKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-9-7-10(2)13(15(17)18)11(8-9)19-12-5-3-4-6-14(12)16/h3-8H,1-2H3.
What are the key properties of 2-(3,5-dimethyl-2-nitrophenyl)sulfanyl-1-oxidopyridin-1-ium?
2-(3,5-dimethyl-2-nitrophenyl)sulfanyl-1-oxidopyridin-1-ium has a molecular weight of 276.32 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-2-nitrophenyl)sulfanyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 2777758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).