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1,1'-(Hexa-2,4-diyne-1,6-diyldisulfinyl)bis(4-methylbenzene)

PubChem CID
341908
Structure
1,1'-(Hexa-2,4-diyne-1,6-diyldisulfinyl)bis(4-methylbenzene)_small.png
1,1'-(Hexa-2,4-diyne-1,6-diyldisulfinyl)bis(4-methylbenzene)_3D_Structure.png
Molecular Formula
Synonyms
  • 88018-60-4
  • DTXSID80321462
  • 1,1'-(Hexa-2,4-diyne-1,6-diyldisulfinyl)bis(4-methylbenzene)
  • NSC376281
  • DTXCID40272582
Molecular Weight
354.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-26
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1,1'-(Hexa-2,4-diyne-1,6-diyldisulfinyl)bis(4-methylbenzene).png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-methyl-4-[6-(4-methylphenyl)sulfinylhexa-2,4-diynylsulfinyl]benzene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C20H18O2S2/c1-17-7-11-19(12-8-17)23(21)15-5-3-4-6-16-24(22)20-13-9-18(2)10-14-20/h7-14H,15-16H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

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

2.1.4 SMILES

CC1=CC=C(C=C1)S(=O)CC#CC#CCS(=O)C2=CC=C(C=C2)C
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C20H18O2S2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

88018-60-4

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
354.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.2
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
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
354.07482216 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
354.07482216 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
72.6Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
528
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
2
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 2021.05.07)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

1 of 2
Instrument Name
VARIAN CFT-20
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Instrument Name
Varian CFT-20
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Biological Test Results

7.1 BioAssay Results

8 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
    1,1'-(Hexa-2,4-diyne-1,6-diyldisulfinyl)bis(4-methylbenzene)
    https://comptox.epa.gov/dashboard/DTXSID80321462
  3. SpectraBase
    BENZENE, 1,1'-[2,4-HEXADIYNE-1,6-DIYLBIS(SULFINYL)]BIS[4-METHYL-
    https://spectrabase.com/spectrum/BklEtrFtrQ6
    1,6-Bis(4-tolylsulfinyl)-hexa-2,4-diyne
    https://spectrabase.com/spectrum/ChJo3pNkn84
  4. Wikidata
    1,1'-(Hexa-2,4-diyne-1,6-diyldisulfinyl)bis(4-methylbenzene)
    https://www.wikidata.org/wiki/Q82079395
  5. PubChem
CONTENTS