4-(4-methylmorpholin-4-ium-4-yl)-1,1-dioxothiolan-3-ol iodide

C9H18INO4S — CID 21206497

IUPAC4-(4-methylmorpholin-4-ium-4-yl)-1,1-dioxothiolan-3-ol iodide
SMILESC[N+]1(C2CS(=O)(=O)CC2O)CCOCC1.[I-]
InChIInChI=1S/C9H18NO4S.HI/c1-10(2-4-14-5-3-10)8-6-15(12,13)7-9(8)11;/h8-9,11H,2-7H2,1H3;1H/q+1;/p-1
InChIKeyIYWPYRINIKCATJ-UHFFFAOYSA-M
MW363.22 g/mol
LogP-4.37
Rot. Bonds1

About 4-(4-methylmorpholin-4-ium-4-yl)-1,1-dioxothiolan-3-ol iodide

4-(4-methylmorpholin-4-ium-4-yl)-1,1-dioxothiolan-3-ol iodide (PubChem CID 21206497) has the molecular formula C9H18INO4S and a molecular weight of 363.22 g/mol. Its IUPAC name is 4-(4-methylmorpholin-4-ium-4-yl)-1,1-dioxothiolan-3-ol iodide.

Molecular Properties

Compound Name4-(4-methylmorpholin-4-ium-4-yl)-1,1-dioxothiolan-3-ol iodide
PubChem CID21206497
Molecular FormulaC9H18INO4S
Molecular Weight363.22 g/mol
Exact Mass363.00
IUPAC Name4-(4-methylmorpholin-4-ium-4-yl)-1,1-dioxothiolan-3-ol iodide
SMILESC[N+]1(C2CS(=O)(=O)CC2O)CCOCC1.[I-]
InChIInChI=1S/C9H18NO4S.HI/c1-10(2-4-14-5-3-10)8-6-15(12,13)7-9(8)11;/h8-9,11H,2-7H2,1H3;1H/q+1;/p-1
InChIKeyIYWPYRINIKCATJ-UHFFFAOYSA-M
XLogP-4.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 5-4.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylmorpholin-4-ium-4-yl)-1,1-dioxothiolan-3-ol iodide?
The IUPAC name of 4-(4-methylmorpholin-4-ium-4-yl)-1,1-dioxothiolan-3-ol iodide (CID 21206497) is 4-(4-methylmorpholin-4-ium-4-yl)-1,1-dioxothiolan-3-ol iodide.
What is the SMILES notation for 4-(4-methylmorpholin-4-ium-4-yl)-1,1-dioxothiolan-3-ol iodide?
The canonical SMILES for 4-(4-methylmorpholin-4-ium-4-yl)-1,1-dioxothiolan-3-ol iodide is C[N+]1(C2CS(=O)(=O)CC2O)CCOCC1.[I-].
What is the InChIKey of 4-(4-methylmorpholin-4-ium-4-yl)-1,1-dioxothiolan-3-ol iodide?
The InChIKey is IYWPYRINIKCATJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO4S.HI/c1-10(2-4-14-5-3-10)8-6-15(12,13)7-9(8)11;/h8-9,11H,2-7H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-(4-methylmorpholin-4-ium-4-yl)-1,1-dioxothiolan-3-ol iodide?
4-(4-methylmorpholin-4-ium-4-yl)-1,1-dioxothiolan-3-ol iodide has a molecular weight of 363.22 g/mol, XLogP of -4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylmorpholin-4-ium-4-yl)-1,1-dioxothiolan-3-ol iodide is sourced from PubChem (CID 21206497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).