1-(1,3,4-oxathiazinan-4-yl)ethanone

C5H9NO2S — CID 21455923

IUPAC1-(1,3,4-oxathiazinan-4-yl)ethanone
SMILESCC(=O)N1CCOCS1
InChIInChI=1S/C5H9NO2S/c1-5(7)6-2-3-8-4-9-6/h2-4H2,1H3
InChIKeyCZUXHAFOPDFHSP-UHFFFAOYSA-N
MW147.20 g/mol
LogP0.47
Rot. Bonds

About 1-(1,3,4-oxathiazinan-4-yl)ethanone

1-(1,3,4-oxathiazinan-4-yl)ethanone (PubChem CID 21455923) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is 1-(1,3,4-oxathiazinan-4-yl)ethanone.

Molecular Properties

Compound Name1-(1,3,4-oxathiazinan-4-yl)ethanone
PubChem CID21455923
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC Name1-(1,3,4-oxathiazinan-4-yl)ethanone
SMILESCC(=O)N1CCOCS1
InChIInChI=1S/C5H9NO2S/c1-5(7)6-2-3-8-4-9-6/h2-4H2,1H3
InChIKeyCZUXHAFOPDFHSP-UHFFFAOYSA-N
XLogP0.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4-oxathiazinan-4-yl)ethanone?
The IUPAC name of 1-(1,3,4-oxathiazinan-4-yl)ethanone (CID 21455923) is 1-(1,3,4-oxathiazinan-4-yl)ethanone.
What is the SMILES notation for 1-(1,3,4-oxathiazinan-4-yl)ethanone?
The canonical SMILES for 1-(1,3,4-oxathiazinan-4-yl)ethanone is CC(=O)N1CCOCS1.
What is the InChIKey of 1-(1,3,4-oxathiazinan-4-yl)ethanone?
The InChIKey is CZUXHAFOPDFHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S/c1-5(7)6-2-3-8-4-9-6/h2-4H2,1H3.
What are the key properties of 1-(1,3,4-oxathiazinan-4-yl)ethanone?
1-(1,3,4-oxathiazinan-4-yl)ethanone has a molecular weight of 147.20 g/mol, XLogP of 0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4-oxathiazinan-4-yl)ethanone is sourced from PubChem (CID 21455923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).