1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-3-nitropyridin-4-one

C12H18N2O3S — CID 82994412

IUPAC1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-3-nitropyridin-4-one
SMILESCC(C)(C)C(CS)Cn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O3S/c1-12(2,3)9(8-18)6-13-5-4-11(15)10(7-13)14(16)17/h4-5,7,9,18H,6,8H2,1-3H3
InChIKeyNIKOZXODDJDTDZ-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.35
Rot. Bonds4

About 1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-3-nitropyridin-4-one

1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-3-nitropyridin-4-one (PubChem CID 82994412) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-3-nitropyridin-4-one.

Molecular Properties

Compound Name1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-3-nitropyridin-4-one
PubChem CID82994412
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-3-nitropyridin-4-one
SMILESCC(C)(C)C(CS)Cn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O3S/c1-12(2,3)9(8-18)6-13-5-4-11(15)10(7-13)14(16)17/h4-5,7,9,18H,6,8H2,1-3H3
InChIKeyNIKOZXODDJDTDZ-UHFFFAOYSA-N
XLogP2.35
TPSA65.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.35
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-(2,2-dimethyl-3-sulfanylpropyl)-3-nitropyridin-4-one
CID 82994503
3-nitro-1-(4-sulfanylbutyl)pyridin-4-one
CID 82993985
1-[2-hydroxy-3-(propylamino)propyl]-3-nitropyridin-4-one
CID 82990807
1-[2-(diethylamino)ethyl]-3-nitropyridin-4-one
CID 75500625
1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one
CID 104697409
1-(5-bromopentyl)-3-nitropyridin-4-one
CID 82992283
1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one
CID 99825201
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-(2-methoxyphenyl)-2-oxoethyl]-3-nitropyridin-4-one
CID 80611466
1-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-nitropyridin-4-one
CID 71970710
1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-nitropyridin-4-one
CID 97224840

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-3-nitropyridin-4-one?
The IUPAC name of 1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-3-nitropyridin-4-one (CID 82994412) is 1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-3-nitropyridin-4-one.
What is the SMILES notation for 1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-3-nitropyridin-4-one?
The canonical SMILES for 1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-3-nitropyridin-4-one is CC(C)(C)C(CS)Cn1ccc(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-3-nitropyridin-4-one?
The InChIKey is NIKOZXODDJDTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-12(2,3)9(8-18)6-13-5-4-11(15)10(7-13)14(16)17/h4-5,7,9,18H,6,8H2,1-3H3.
What are the key properties of 1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-3-nitropyridin-4-one?
1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-3-nitropyridin-4-one has a molecular weight of 270.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-3-nitropyridin-4-one is sourced from PubChem (CID 82994412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).