2,2-dimethyl-4-oxido-1,3,4-oxathiazinan-4-ium

C5H11NO2S — CID 88701922

IUPAC2,2-dimethyl-4-oxido-1,3,4-oxathiazinan-4-ium
SMILESCC1(C)OCC[NH+]([O-])S1
InChIInChI=1S/C5H11NO2S/c1-5(2)8-4-3-6(7)9-5/h6H,3-4H2,1-2H3
InChIKeyMJVLOVZFOWPVGT-UHFFFAOYSA-N
MW149.22 g/mol
LogP-0.22
Rot. Bonds

About 2,2-dimethyl-4-oxido-1,3,4-oxathiazinan-4-ium

2,2-dimethyl-4-oxido-1,3,4-oxathiazinan-4-ium (PubChem CID 88701922) has the molecular formula C5H11NO2S and a molecular weight of 149.22 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxido-1,3,4-oxathiazinan-4-ium.

Molecular Properties

Compound Name2,2-dimethyl-4-oxido-1,3,4-oxathiazinan-4-ium
PubChem CID88701922
Molecular FormulaC5H11NO2S
Molecular Weight149.22 g/mol
Exact Mass149.05
IUPAC Name2,2-dimethyl-4-oxido-1,3,4-oxathiazinan-4-ium
SMILESCC1(C)OCC[NH+]([O-])S1
InChIInChI=1S/C5H11NO2S/c1-5(2)8-4-3-6(7)9-5/h6H,3-4H2,1-2H3
InChIKeyMJVLOVZFOWPVGT-UHFFFAOYSA-N
XLogP-0.22
TPSA36.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
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 2,2-dimethyl-4-oxido-1,3,4-oxathiazinan-4-ium?
The IUPAC name of 2,2-dimethyl-4-oxido-1,3,4-oxathiazinan-4-ium (CID 88701922) is 2,2-dimethyl-4-oxido-1,3,4-oxathiazinan-4-ium.
What is the SMILES notation for 2,2-dimethyl-4-oxido-1,3,4-oxathiazinan-4-ium?
The canonical SMILES for 2,2-dimethyl-4-oxido-1,3,4-oxathiazinan-4-ium is CC1(C)OCC[NH+]([O-])S1.
What is the InChIKey of 2,2-dimethyl-4-oxido-1,3,4-oxathiazinan-4-ium?
The InChIKey is MJVLOVZFOWPVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S/c1-5(2)8-4-3-6(7)9-5/h6H,3-4H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-oxido-1,3,4-oxathiazinan-4-ium?
2,2-dimethyl-4-oxido-1,3,4-oxathiazinan-4-ium has a molecular weight of 149.22 g/mol, XLogP of -0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxido-1,3,4-oxathiazinan-4-ium is sourced from PubChem (CID 88701922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).