2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-nitrophenyl)ethanone

C13H16N2O5S — CID 102884656

IUPAC2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-nitrophenyl)ethanone
SMILESCC1CS(=O)(=O)CCN1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O5S/c1-10-9-21(19,20)7-6-14(10)8-13(16)11-2-4-12(5-3-11)15(17)18/h2-5,10H,6-9H2,1H3
InChIKeyPGEDGGVLCNRDMZ-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.90
Rot. Bonds4

About 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-nitrophenyl)ethanone

2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-nitrophenyl)ethanone (PubChem CID 102884656) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-nitrophenyl)ethanone
PubChem CID102884656
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-nitrophenyl)ethanone
SMILESCC1CS(=O)(=O)CCN1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O5S/c1-10-9-21(19,20)7-6-14(10)8-13(16)11-2-4-12(5-3-11)15(17)18/h2-5,10H,6-9H2,1H3
InChIKeyPGEDGGVLCNRDMZ-UHFFFAOYSA-N
XLogP0.90
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.90
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'}

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 102884762
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 102884646
3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-methylphenyl)propan-1-one
CID 104926801
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(2-methylphenyl)ethanone
CID 102884755
3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-phenylpropan-1-one
CID 103935807
3,4-dimethyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 79178979
(3R)-3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 96831190
3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 71975112
2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 43797267
N-(4-aminophenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)acetamide
CID 102882723
(2-fluoro-5-nitrophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102883164
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 71857517

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-nitrophenyl)ethanone (CID 102884656) is 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-nitrophenyl)ethanone is CC1CS(=O)(=O)CCN1CC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-nitrophenyl)ethanone?
The InChIKey is PGEDGGVLCNRDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-10-9-21(19,20)7-6-14(10)8-13(16)11-2-4-12(5-3-11)15(17)18/h2-5,10H,6-9H2,1H3.
What are the key properties of 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-nitrophenyl)ethanone?
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-nitrophenyl)ethanone has a molecular weight of 312.35 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 102884656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).