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2-(1-Methoxyethyl)-N,N,N-trimethyl-1,1-dioxo-1lambda~6~-thietan-3-aminium iodide

PubChem CID
24192241
Structure
2-(1-Methoxyethyl)-N,N,N-trimethyl-1,1-dioxo-1lambda~6~-thietan-3-aminium iodide_small.png
2-(1-Methoxyethyl)-N,N,N-trimethyl-1,1-dioxo-1lambda~6~-thietan-3-aminium iodide_3D_Structure.png
Molecular Formula
Synonyms
  • 17346-39-3
  • DTXSID90638139
  • NSC135398
  • AKOS024329049
  • NSC-135398
Molecular Weight
349.23 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2008-02-29
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-(1-Methoxyethyl)-N,N,N-trimethyl-1,1-dioxo-1lambda~6~-thietan-3-aminium iodide.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-(1-methoxyethyl)-1,1-dioxothietan-3-yl]-trimethylazanium;iodide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C9H20NO3S.HI/c1-7(13-5)9-8(10(2,3)4)6-14(9,11)12;/h7-9H,6H2,1-5H3;1H/q+1;/p-1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

KOXWFNZWQYSIAP-UHFFFAOYSA-M
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC(C1C(CS1(=O)=O)[N+](C)(C)C)OC.[I-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C9H20INO3S
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

17346-39-3

2.3.2 DSSTox Substance ID

2.3.3 NSC Number

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
349.23 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
349.02086 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
349.02086 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
51.8 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
299
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Chemical Vendors

6 Biological Test Results

6.1 BioAssay Results

7 Information Sources

  1. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  2. EPA DSSTox
    2-(1-Methoxyethyl)-N,N,N-trimethyl-1,1-dioxo-1lambda~6~-thietan-3-aminium iodide
    https://comptox.epa.gov/dashboard/DTXSID90638139
  3. Wikidata
    2-(1-Methoxyethyl)-N,N,N-trimethyl-1,1-dioxo-1lambda~6~-thietan-3-aminium iodide
    https://www.wikidata.org/wiki/Q82547570
  4. PubChem
CONTENTS