2-(1,1-dioxothiolan-3-yl)oxyethyl-trimethylazanium iodide

C9H20INO3S — CID 12045039

IUPAC2-(1,1-dioxothiolan-3-yl)oxyethyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCOC1CCS(=O)(=O)C1.[I-]
InChIInChI=1S/C9H20NO3S.HI/c1-10(2,3)5-6-13-9-4-7-14(11,12)8-9;/h9H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyVUPXJHCVBPSAGV-UHFFFAOYSA-M
MW349.23 g/mol
LogP-3.10
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)oxyethyl-trimethylazanium iodide

2-(1,1-dioxothiolan-3-yl)oxyethyl-trimethylazanium iodide (PubChem CID 12045039) has the molecular formula C9H20INO3S and a molecular weight of 349.23 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)oxyethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)oxyethyl-trimethylazanium iodide
PubChem CID12045039
Molecular FormulaC9H20INO3S
Molecular Weight349.23 g/mol
Exact Mass349.02
IUPAC Name2-(1,1-dioxothiolan-3-yl)oxyethyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCOC1CCS(=O)(=O)C1.[I-]
InChIInChI=1S/C9H20NO3S.HI/c1-10(2,3)5-6-13-9-4-7-14(11,12)8-9;/h9H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyVUPXJHCVBPSAGV-UHFFFAOYSA-M
XLogP-3.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 5-3.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-propoxythiolane 1,1-dioxide
CID 51410713
(3S)-3-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]oxyethoxy]ethoxy]thiolane 1,1-dioxide
CID 40549365
(3S)-3-hexadecoxythiolane 1,1-dioxide
CID 98117286
(3S)-3-ethoxythiolane 1,1-dioxide
CID 40511911
2-(1,1-dioxothiolan-3-yl)oxy-N-ethylethanamine
CID 62336115
N-[2-(1,1-dioxothiolan-3-yl)oxyethyl]-1,1-dioxothiolan-3-amine
CID 46398595
4-(10-methoxydecoxy)thiane 1,1-dioxide
CID 164916307
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[5-[(3R)-1,1-dioxothiolan-3-yl]oxypentyl]formamide
CID 99976873
2-[(3R)-1,1-dioxothiolan-3-yl]oxyethyl benzoate
CID 99976273
3-cyclohexyloxythiolane 1,1-dioxide
CID 4585423
(1,1-dioxothiolan-3-yl) formate
CID 90943234
bis(1,1-dioxothiolan-3-yl) carbonate
CID 2835679

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)oxyethyl-trimethylazanium iodide?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)oxyethyl-trimethylazanium iodide (CID 12045039) is 2-(1,1-dioxothiolan-3-yl)oxyethyl-trimethylazanium iodide.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)oxyethyl-trimethylazanium iodide?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)oxyethyl-trimethylazanium iodide is C[N+](C)(C)CCOC1CCS(=O)(=O)C1.[I-].
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)oxyethyl-trimethylazanium iodide?
The InChIKey is VUPXJHCVBPSAGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20NO3S.HI/c1-10(2,3)5-6-13-9-4-7-14(11,12)8-9;/h9H,4-8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)oxyethyl-trimethylazanium iodide?
2-(1,1-dioxothiolan-3-yl)oxyethyl-trimethylazanium iodide has a molecular weight of 349.23 g/mol, XLogP of -3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)oxyethyl-trimethylazanium iodide is sourced from PubChem (CID 12045039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).