3-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-dimethyl-3-oxopropanoic acid

C9H15NO5S — CID 82820987

IUPAC3-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H15NO5S/c1-9(2,8(12)13)7(11)10-3-5-16(14,15)6-4-10/h3-6H2,1-2H3,(H,12,13)
InChIKeyWHNIKZDHKGMTGR-UHFFFAOYSA-N
MW249.29 g/mol
LogP-0.65
Rot. Bonds2

About 3-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-dimethyl-3-oxopropanoic acid

3-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82820987) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82820987
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H15NO5S/c1-9(2,8(12)13)7(11)10-3-5-16(14,15)6-4-10/h3-6H2,1-2H3,(H,12,13)
InChIKeyWHNIKZDHKGMTGR-UHFFFAOYSA-N
XLogP-0.65
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-dimethyl-3-oxopropanoic acid (CID 82820987) is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is WHNIKZDHKGMTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-9(2,8(12)13)7(11)10-3-5-16(14,15)6-4-10/h3-6H2,1-2H3,(H,12,13).
What are the key properties of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-dimethyl-3-oxopropanoic acid?
3-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 249.29 g/mol, XLogP of -0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82820987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).