ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoate

C9H15NO5S — CID 118023222

IUPACethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H15NO5S/c1-2-15-9(12)7-8(11)10-3-5-16(13,14)6-4-10/h2-7H2,1H3
InChIKeyJOCFHFIKMRYIOD-UHFFFAOYSA-N
MW249.29 g/mol
LogP-0.80
Rot. Bonds3

About ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoate

ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoate (PubChem CID 118023222) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoate
PubChem CID118023222
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Nameethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H15NO5S/c1-2-15-9(12)7-8(11)10-3-5-16(13,14)6-4-10/h2-7H2,1H3
InChIKeyJOCFHFIKMRYIOD-UHFFFAOYSA-N
XLogP-0.80
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoate (CID 118023222) is ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoate is CCOC(=O)CC(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoate?
The InChIKey is JOCFHFIKMRYIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-2-15-9(12)7-8(11)10-3-5-16(13,14)6-4-10/h2-7H2,1H3.
What are the key properties of ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoate?
ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoate has a molecular weight of 249.29 g/mol, XLogP of -0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoate is sourced from PubChem (CID 118023222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).