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

C7H11NO5S — CID 62230712

IUPAC3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C7H11NO5S/c9-6(5-7(10)11)8-1-3-14(12,13)4-2-8/h1-5H2,(H,10,11)
InChIKeyPITSEJDLURNRJG-UHFFFAOYSA-N
MW221.23 g/mol
LogP-1.28
Rot. Bonds2

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

3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoic acid (PubChem CID 62230712) has the molecular formula C7H11NO5S and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoic acid
PubChem CID62230712
Molecular FormulaC7H11NO5S
Molecular Weight221.23 g/mol
Exact Mass221.04
IUPAC Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C7H11NO5S/c9-6(5-7(10)11)8-1-3-14(12,13)4-2-8/h1-5H2,(H,10,11)
InChIKeyPITSEJDLURNRJG-UHFFFAOYSA-N
XLogP-1.28
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 5-1.28
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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Related Compounds

3-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxy-3-oxopropanimidamide
CID 43581927
3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]propanoic acid
CID 61203101
2-(tert-butylamino)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 78928308
3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid
CID 61202728
1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)ethanone
CID 103810948
6-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-6-oxohexanoic acid
CID 43581886
2-[1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azetidin-3-yl]acetic acid
CID 64616622
3-[4-(dimethylcarbamoyl)piperazin-1-yl]-3-oxopropanoic acid
CID 62231766
1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]butane-1,3-dione
CID 110183051
2-(1-aminocyclopentyl)-1-(1,1-dioxo-1,4-thiazepan-4-yl)ethanone
CID 114083427
3-(1,1-dioxo-1,4-thiazinan-4-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82820987
3-amino-1-(1,1-dioxo-1,4-thiazepan-4-yl)-3-methylbutan-1-one
CID 103810943

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoic acid (CID 62230712) is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoic acid is O=C(O)CC(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoic acid?
The InChIKey is PITSEJDLURNRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5S/c9-6(5-7(10)11)8-1-3-14(12,13)4-2-8/h1-5H2,(H,10,11).
What are the key properties of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoic acid?
3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoic acid has a molecular weight of 221.23 g/mol, XLogP of -1.28, 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)-3-oxopropanoic acid is sourced from PubChem (CID 62230712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).