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4,5-Ethylenedithio-1,3-dithiol-2-one

PubChem CID
610302
Structure
4,5-Ethylenedithio-1,3-dithiol-2-one_small.png
4,5-Ethylenedithio-1,3-dithiol-2-one_3D_Structure.png
Molecular Formula
Synonyms
  • 4,5-Ethylenedithio-1,3-dithiol-2-one
  • 74962-29-1
  • 5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one
  • 5,6-Dihydro[1,3]dithiolo[4,5-b][1,4]dithiin-2-one
  • MFCD00137883
Molecular Weight
208.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4,5-Ethylenedithio-1,3-dithiol-2-one.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C5H4OS4/c6-5-9-3-4(10-5)8-2-1-7-3/h1-2H2
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

NMNDMYIFMUGDMA-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C1CSC2=C(S1)SC(=O)S2
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C5H4OS4
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

74962-29-1

2.3.2 DSSTox Substance ID

2.3.3 Nikkaji 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
208.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
207.91449944 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
207.91449944 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
118 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
10
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
190
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
0
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2011.04.04)

3.2 SpringerMaterials Properties

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

1 of 2
Copyright
Copyright © 2016-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2021 John Wiley & Sons, Inc. All Rights Reserved.
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Copyright
Copyright © 2016-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2021 John Wiley & Sons, Inc. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 3
View All
NIST Number
265757
Library
Main library
Total Peaks
47
m/z Top Peak
208
m/z 2nd Highest
76
m/z 3rd Highest
88
Thumbnail
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2 of 3
View All
Source of Spectrum
AD-0-2532-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.3 IR Spectra

4.3.1 ATR-IR Spectra

Source of Sample
Aldrich
Catalog Number
533467
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Springer Nature References

7.3 Thieme References

7.4 Wiley References

7.5 Chemical Co-Occurrences in Literature

7.6 Chemical-Gene Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

8.4 Chemical-Gene Co-Occurrences in Patents

9 Classification

9.1 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. EPA DSSTox
    4,5-Ethylenedithio-1,3-dithiol-2-one
    https://comptox.epa.gov/dashboard/DTXSID80346190
  2. Japan Chemical Substance Dictionary (Nikkaji)
  3. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    1,3-Dithiolo[4,5-b][1,4]dithiin-2-one, 5,6-dihydro-
    http://www.nist.gov/srd/nist1a.cfm
  4. SpectraBase
    5,6-Dihydro[1,3]dithiolo[4,5-b][1,4]dithiin-2-one
    https://spectrabase.com/spectrum/2GSJw1unWK9
    4,5-ethylenedithio-1,3-dithiol-2-one
    https://spectrabase.com/spectrum/1sCrhYU22e6
    5,6-dihydro[1,3]dithiolo[4,5-b][1,4]dithiin-2-one
    https://spectrabase.com/spectrum/9EjxfsRyCjA
    5,6-dihydro[1,3]dithiolo[4,5-b][1,4]dithiin-2-one
    https://spectrabase.com/spectrum/7wUZBRTlbHL
    4,5-Ethylenedithio-1,3-dithiol-2-one
    https://spectrabase.com/spectrum/I9cUDSTipeI
  5. Springer Nature
  6. SpringerMaterials
  7. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  8. Wikidata
    4,5-Ethylenedithio-1,3-dithiol-2-one
    https://www.wikidata.org/wiki/Q82119087
  9. Wiley
  10. PubChem
  11. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  12. PATENTSCOPE (WIPO)
CONTENTS