1-[6-methyl-4-(4-nitrophenyl)-2,2-dioxo-3,4-dihydrooxathiin-5-yl]ethanone

C13H13NO6S — CID 155539547

IUPAC1-[6-methyl-4-(4-nitrophenyl)-2,2-dioxo-3,4-dihydrooxathiin-5-yl]ethanone
SMILESCC(=O)C1=C(C)OS(=O)(=O)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13NO6S/c1-8(15)13-9(2)20-21(18,19)7-12(13)10-3-5-11(6-4-10)14(16)17/h3-6,12H,7H2,1-2H3
InChIKeyOWZTZJLGZWQZBG-UHFFFAOYSA-N
MW311.31 g/mol
LogP1.90
Rot. Bonds3

About 1-[6-methyl-4-(4-nitrophenyl)-2,2-dioxo-3,4-dihydrooxathiin-5-yl]ethanone

1-[6-methyl-4-(4-nitrophenyl)-2,2-dioxo-3,4-dihydrooxathiin-5-yl]ethanone (PubChem CID 155539547) has the molecular formula C13H13NO6S and a molecular weight of 311.31 g/mol. Its IUPAC name is 1-[6-methyl-4-(4-nitrophenyl)-2,2-dioxo-3,4-dihydrooxathiin-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-methyl-4-(4-nitrophenyl)-2,2-dioxo-3,4-dihydrooxathiin-5-yl]ethanone
PubChem CID155539547
Molecular FormulaC13H13NO6S
Molecular Weight311.31 g/mol
Exact Mass311.05
IUPAC Name1-[6-methyl-4-(4-nitrophenyl)-2,2-dioxo-3,4-dihydrooxathiin-5-yl]ethanone
SMILESCC(=O)C1=C(C)OS(=O)(=O)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13NO6S/c1-8(15)13-9(2)20-21(18,19)7-12(13)10-3-5-11(6-4-10)14(16)17/h3-6,12H,7H2,1-2H3
InChIKeyOWZTZJLGZWQZBG-UHFFFAOYSA-N
XLogP1.90
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyran-2-one
CID 141454273
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-yl]ethanone
CID 11484926
1-[(1S,2S,6S)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone
CID 7330162
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153
1-[(2S)-2-(4-nitrophenyl)-1,3-oxazolidin-3-yl]ethanone
CID 743174
(4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone
CID 132961714
1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone
CID 174531319
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
(2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one
CID 125484709
5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran
CID 85180320
4-nitrobenzoate;vanadium
CID 172712620

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-4-(4-nitrophenyl)-2,2-dioxo-3,4-dihydrooxathiin-5-yl]ethanone?
The IUPAC name of 1-[6-methyl-4-(4-nitrophenyl)-2,2-dioxo-3,4-dihydrooxathiin-5-yl]ethanone (CID 155539547) is 1-[6-methyl-4-(4-nitrophenyl)-2,2-dioxo-3,4-dihydrooxathiin-5-yl]ethanone.
What is the SMILES notation for 1-[6-methyl-4-(4-nitrophenyl)-2,2-dioxo-3,4-dihydrooxathiin-5-yl]ethanone?
The canonical SMILES for 1-[6-methyl-4-(4-nitrophenyl)-2,2-dioxo-3,4-dihydrooxathiin-5-yl]ethanone is CC(=O)C1=C(C)OS(=O)(=O)CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[6-methyl-4-(4-nitrophenyl)-2,2-dioxo-3,4-dihydrooxathiin-5-yl]ethanone?
The InChIKey is OWZTZJLGZWQZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6S/c1-8(15)13-9(2)20-21(18,19)7-12(13)10-3-5-11(6-4-10)14(16)17/h3-6,12H,7H2,1-2H3.
What are the key properties of 1-[6-methyl-4-(4-nitrophenyl)-2,2-dioxo-3,4-dihydrooxathiin-5-yl]ethanone?
1-[6-methyl-4-(4-nitrophenyl)-2,2-dioxo-3,4-dihydrooxathiin-5-yl]ethanone has a molecular weight of 311.31 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-4-(4-nitrophenyl)-2,2-dioxo-3,4-dihydrooxathiin-5-yl]ethanone is sourced from PubChem (CID 155539547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).