1-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitrophenyl]ethanone

C15H14N2O3S — CID 102925074

IUPAC1-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1Sc1cc(C)cc(C)n1
InChIInChI=1S/C15H14N2O3S/c1-9-6-10(2)16-15(7-9)21-14-5-4-12(17(19)20)8-13(14)11(3)18/h4-8H,1-3H3
InChIKeyDFLIPVFHBNBRHZ-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.96
Rot. Bonds4

About 1-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitrophenyl]ethanone

1-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitrophenyl]ethanone (PubChem CID 102925074) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 1-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitrophenyl]ethanone
PubChem CID102925074
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name1-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1Sc1cc(C)cc(C)n1
InChIInChI=1S/C15H14N2O3S/c1-9-6-10(2)16-15(7-9)21-14-5-4-12(17(19)20)8-13(14)11(3)18/h4-8H,1-3H3
InChIKeyDFLIPVFHBNBRHZ-UHFFFAOYSA-N
XLogP3.96
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
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'}

Analyze 1-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitrophenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methylsulfanyl-5-nitrophenyl)ethanone
CID 607341
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid
CID 135895414
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-nitrobenzoic acid
CID 62409161
3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitroaniline
CID 102926909
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
1-[2-(3-hydroxy-2-methylpropyl)sulfanyl-5-nitrophenyl]ethanone
CID 66106042
N'-hydroxy-2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzenecarboximidamide
CID 76935254
2-methyl-6-nitroquinoline-4-carboxylic acid
CID 16637250
N-(4-methyl-1,3-thiazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide
CID 4785487
(2-methyl-5-nitrophenyl)-pyridin-2-ylmethanone
CID 118813911
1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone
CID 104613933
ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoate
CID 56772845

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitrophenyl]ethanone?
The IUPAC name of 1-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitrophenyl]ethanone (CID 102925074) is 1-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitrophenyl]ethanone is CC(=O)c1cc([N+](=O)[O-])ccc1Sc1cc(C)cc(C)n1.
What is the InChIKey of 1-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitrophenyl]ethanone?
The InChIKey is DFLIPVFHBNBRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-9-6-10(2)16-15(7-9)21-14-5-4-12(17(19)20)8-13(14)11(3)18/h4-8H,1-3H3.
What are the key properties of 1-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitrophenyl]ethanone?
1-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitrophenyl]ethanone has a molecular weight of 302.36 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitrophenyl]ethanone is sourced from PubChem (CID 102925074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).