ethyl 3-(4-oxido-1,3,4-oxathiazinan-4-ium-4-yl)propanoate

C8H15NO4S — CID 88702434

IUPACethyl 3-(4-oxido-1,3,4-oxathiazinan-4-ium-4-yl)propanoate
SMILESCCOC(=O)CC[N+]1([O-])CCOCS1
InChIInChI=1S/C8H15NO4S/c1-2-13-8(10)3-4-9(11)5-6-12-7-14-9/h2-7H2,1H3
InChIKeyNQIPLRJWHXOMGL-UHFFFAOYSA-N
MW221.28 g/mol
LogP0.89
Rot. Bonds4

About ethyl 3-(4-oxido-1,3,4-oxathiazinan-4-ium-4-yl)propanoate

ethyl 3-(4-oxido-1,3,4-oxathiazinan-4-ium-4-yl)propanoate (PubChem CID 88702434) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is ethyl 3-(4-oxido-1,3,4-oxathiazinan-4-ium-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-oxido-1,3,4-oxathiazinan-4-ium-4-yl)propanoate
PubChem CID88702434
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Nameethyl 3-(4-oxido-1,3,4-oxathiazinan-4-ium-4-yl)propanoate
SMILESCCOC(=O)CC[N+]1([O-])CCOCS1
InChIInChI=1S/C8H15NO4S/c1-2-13-8(10)3-4-9(11)5-6-12-7-14-9/h2-7H2,1H3
InChIKeyNQIPLRJWHXOMGL-UHFFFAOYSA-N
XLogP0.89
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate
CID 135319428
ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate bromide
CID 135319427
ethyl 2-[methyl(oxan-4-yl)amino]acetate
CID 43611424
diethyl hexanedioate
CID 160747628
diethyl icosanedioate
CID 5058538
ethyl 2-(4-ethylmorpholin-4-ium-4-yl)acetate bromide
CID 118578049
ethyl 5-(oxolan-3-yl)pentanoate
CID 142409094
ethyl 3-[(3R)-oxolan-3-yl]propanoate
CID 86314190
ethyl 3-silylpropanoate
CID 123980878
ethyl 3-(oxan-3-ylamino)propanoate
CID 63363910
ethyl 7-morpholin-4-ylheptanoate
CID 56691255
6-O-(1,3-dioxan-5-yl) 1-O-ethyl hexanedioate
CID 141453634

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-oxido-1,3,4-oxathiazinan-4-ium-4-yl)propanoate?
The IUPAC name of ethyl 3-(4-oxido-1,3,4-oxathiazinan-4-ium-4-yl)propanoate (CID 88702434) is ethyl 3-(4-oxido-1,3,4-oxathiazinan-4-ium-4-yl)propanoate.
What is the SMILES notation for ethyl 3-(4-oxido-1,3,4-oxathiazinan-4-ium-4-yl)propanoate?
The canonical SMILES for ethyl 3-(4-oxido-1,3,4-oxathiazinan-4-ium-4-yl)propanoate is CCOC(=O)CC[N+]1([O-])CCOCS1.
What is the InChIKey of ethyl 3-(4-oxido-1,3,4-oxathiazinan-4-ium-4-yl)propanoate?
The InChIKey is NQIPLRJWHXOMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-2-13-8(10)3-4-9(11)5-6-12-7-14-9/h2-7H2,1H3.
What are the key properties of ethyl 3-(4-oxido-1,3,4-oxathiazinan-4-ium-4-yl)propanoate?
ethyl 3-(4-oxido-1,3,4-oxathiazinan-4-ium-4-yl)propanoate has a molecular weight of 221.28 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-oxido-1,3,4-oxathiazinan-4-ium-4-yl)propanoate is sourced from PubChem (CID 88702434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).