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2,2-Diphenylethenyl-N-methyl-S-phenylsulfoximine

PubChem CID
139055458
Structure
2,2-Diphenylethenyl-N-methyl-S-phenylsulfoximine_small.png
2,2-Diphenylethenyl-N-methyl-S-phenylsulfoximine_3D_Structure.png
2,2-Diphenylethenyl-N-methyl-S-phenylsulfoximine__Crystal_Structure.png
Molecular Formula
Synonyms
2,2-Diphenylethenyl-N-methyl-S-phenylsulfoximine
Molecular Weight
333.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-10-03
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2,2-Diphenylethenyl-N-methyl-S-phenylsulfoximine.png

1.2 3D Conformer

1.3 Crystal Structures

COD Number
Associated Article
Zehnder, M.; Müller, J. F. K.; Neuburger, M.. Bis{μ-[1-(N-Methylsulfonimidoyl)-2,2-diphenylethene]}-1κ^2^C^1^,N:2κO;1κO:2κ^2^C^1^,N-bis[(tetrahydrofuran-O)lithium] Tetrahydrofuran Solvate and 1-(N-Methylphenylsulfonimidoyl)-2,2-diphenylethene. Acta Crystallographica Section C 1997;53(4):419-422. DOI: 10.1107/S0108270196014412
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P -1
Hall space group symbol
-P 1
Space group number
2
a
6.0861 Å
b
11.9803 Å
c
12.4121 Å
α
97.170 °
β
90.662 °
γ
99.241 °
Z
2
Z'
1

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,2-diphenylethenyl-methylimino-oxo-phenyl-λ6-sulfane
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C21H19NOS/c1-22-24(23,20-15-9-4-10-16-20)17-21(18-11-5-2-6-12-18)19-13-7-3-8-14-19/h2-17H,1H3/t24-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

GDTXNIAQDJMAPK-DEOSSOPVSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CN=[S@](=O)(C=C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C21H19NOS
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
333.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
5.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
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
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
333.11873540 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
333.11873540 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
37.8Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
506
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
1
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 2019.06.18)

5 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. PubChem
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