(1,1-dioxothiolan-3-yl)-trimethylazanium iodide

C7H16INO2S — CID 21206492

IUPAC(1,1-dioxothiolan-3-yl)-trimethylazanium iodide
SMILESC[N+](C)(C)C1CCS(=O)(=O)C1.[I-]
InChIInChI=1S/C7H16NO2S.HI/c1-8(2,3)7-4-5-11(9,10)6-7;/h7H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyFHFDUCFKDAFLOZ-UHFFFAOYSA-M
MW305.18 g/mol
LogP-3.12
Rot. Bonds1

About (1,1-dioxothiolan-3-yl)-trimethylazanium iodide

(1,1-dioxothiolan-3-yl)-trimethylazanium iodide (PubChem CID 21206492) has the molecular formula C7H16INO2S and a molecular weight of 305.18 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-trimethylazanium iodide.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-trimethylazanium iodide
PubChem CID21206492
Molecular FormulaC7H16INO2S
Molecular Weight305.18 g/mol
Exact Mass304.99
IUPAC Name(1,1-dioxothiolan-3-yl)-trimethylazanium iodide
SMILESC[N+](C)(C)C1CCS(=O)(=O)C1.[I-]
InChIInChI=1S/C7H16NO2S.HI/c1-8(2,3)7-4-5-11(9,10)6-7;/h7H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyFHFDUCFKDAFLOZ-UHFFFAOYSA-M
XLogP-3.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 5-3.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1,1-dioxothiolan-3-yl)-trimethylazanium iodide?
The IUPAC name of (1,1-dioxothiolan-3-yl)-trimethylazanium iodide (CID 21206492) is (1,1-dioxothiolan-3-yl)-trimethylazanium iodide.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-trimethylazanium iodide?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-trimethylazanium iodide is C[N+](C)(C)C1CCS(=O)(=O)C1.[I-].
What is the InChIKey of (1,1-dioxothiolan-3-yl)-trimethylazanium iodide?
The InChIKey is FHFDUCFKDAFLOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16NO2S.HI/c1-8(2,3)7-4-5-11(9,10)6-7;/h7H,4-6H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (1,1-dioxothiolan-3-yl)-trimethylazanium iodide?
(1,1-dioxothiolan-3-yl)-trimethylazanium iodide has a molecular weight of 305.18 g/mol, XLogP of -3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-trimethylazanium iodide is sourced from PubChem (CID 21206492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).