1-(2,2-dimethyl-3-sulfanylpropyl)-3-nitropyridin-4-one

C10H14N2O3S — CID 82994503

IUPAC1-(2,2-dimethyl-3-sulfanylpropyl)-3-nitropyridin-4-one
SMILESCC(C)(CS)Cn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O3S/c1-10(2,7-16)6-11-4-3-9(13)8(5-11)12(14)15/h3-5,16H,6-7H2,1-2H3
InChIKeyDVSLMWWBBHOQJB-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.71
Rot. Bonds4

About 1-(2,2-dimethyl-3-sulfanylpropyl)-3-nitropyridin-4-one

1-(2,2-dimethyl-3-sulfanylpropyl)-3-nitropyridin-4-one (PubChem CID 82994503) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3-sulfanylpropyl)-3-nitropyridin-4-one.

Molecular Properties

Compound Name1-(2,2-dimethyl-3-sulfanylpropyl)-3-nitropyridin-4-one
PubChem CID82994503
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name1-(2,2-dimethyl-3-sulfanylpropyl)-3-nitropyridin-4-one
SMILESCC(C)(CS)Cn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O3S/c1-10(2,7-16)6-11-4-3-9(13)8(5-11)12(14)15/h3-5,16H,6-7H2,1-2H3
InChIKeyDVSLMWWBBHOQJB-UHFFFAOYSA-N
XLogP1.71
TPSA65.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-3-nitropyridin-4-one
CID 82994412
3-nitro-1-(4-sulfanylbutyl)pyridin-4-one
CID 82993985
1-[2-(diethylamino)ethyl]-3-nitropyridin-4-one
CID 75500625
1-(5-bromopentyl)-3-nitropyridin-4-one
CID 82992283
3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)-4-methyl-5-nitropyridin-2-one
CID 113420348
1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one
CID 99825201
1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-nitropyridin-4-one
CID 97224840
1-[[1-(bromomethyl)cyclohexyl]methyl]-3-nitropyridin-4-one
CID 82992289
6-[(3-nitro-4-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid
CID 82990548
1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-4-one
CID 82990807
1-(2-tert-butylpyrimidin-4-yl)-3-nitropyridin-4-one
CID 75379838
1-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-nitropyridin-4-one
CID 71970710

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3-sulfanylpropyl)-3-nitropyridin-4-one?
The IUPAC name of 1-(2,2-dimethyl-3-sulfanylpropyl)-3-nitropyridin-4-one (CID 82994503) is 1-(2,2-dimethyl-3-sulfanylpropyl)-3-nitropyridin-4-one.
What is the SMILES notation for 1-(2,2-dimethyl-3-sulfanylpropyl)-3-nitropyridin-4-one?
The canonical SMILES for 1-(2,2-dimethyl-3-sulfanylpropyl)-3-nitropyridin-4-one is CC(C)(CS)Cn1ccc(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,2-dimethyl-3-sulfanylpropyl)-3-nitropyridin-4-one?
The InChIKey is DVSLMWWBBHOQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-10(2,7-16)6-11-4-3-9(13)8(5-11)12(14)15/h3-5,16H,6-7H2,1-2H3.
What are the key properties of 1-(2,2-dimethyl-3-sulfanylpropyl)-3-nitropyridin-4-one?
1-(2,2-dimethyl-3-sulfanylpropyl)-3-nitropyridin-4-one has a molecular weight of 242.30 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3-sulfanylpropyl)-3-nitropyridin-4-one is sourced from PubChem (CID 82994503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).