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[1-(Ethylsulfonyl)Azetidin-3-Ylidene]Acetonitrile
PharmaCompass
[1-(Ethylsulfonyl)Azetidin-3-Ylidene]Acetonitrile
Also known as: 1187595-85-2, 2-(1-(ethylsulfonyl)azetidin-3-ylidene)acetonitrile, 2-[1-(ethanesulfonyl)azetidin-3-ylidene]acetonitrile, Ak165316, Schembl871344, Hquiohsyukwgom-uhfffaoysa-n
Molecular Formula
C7H10N2O2S
Molecular Weight
186.229  g/mol
InChI Key
HQUIOHSYUKWGOM-UHFFFAOYSA-N

1 2D Structure

[1-(Ethylsulfonyl)Azetidin-3-Ylidene]Acetonitrile

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile
2.1.2 InChI
InChI=1S/C7H10N2O2S/c1-2-12(10,11)9-5-7(6-9)3-4-8/h3H,2,5-6H2,1H3
2.1.3 InChI Key
HQUIOHSYUKWGOM-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCS(=O)(=O)N1CC(=CC#N)C1
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1187595-85-2

2. 2-(1-(ethylsulfonyl)azetidin-3-ylidene)acetonitrile

3. 2-[1-(ethanesulfonyl)azetidin-3-ylidene]acetonitrile

4. Ak165316

5. Schembl871344

6. Hquiohsyukwgom-uhfffaoysa-n

7. Molport-038-934-445

8. Cs-m2446

9. Ks-000005mi

10. 3147ah

11. Mfcd22987586

12. Akos025146561

13. Zinc114741608

14. Ds-8954

15. Fch2310089

16. Sc-69847

17. Ft-0744137

18. (1-ethanesulfonyl-azetidin-3-ylidene)-acetonitrile

19. 2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile

20. 2-(1-(ethylsulfonyl)azetidin-3-ylidene)acetonitril

21. 2-[1-(ethylsulfonyl)-3-azetidinylidene]acetonitrile

22. Acetonitrile, 2-[1-(ethylsulfonyl)-3-azetidinylidene]-

2.3 Create Date
2012-08-19
3 Chemical and Physical Properties
Molecular Weight 186.229 g/mol
Molecular Formula C7H10N2O2S
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass186.046 g/mol
Monoisotopic Mass186.046 g/mol
Topological Polar Surface Area69.6 A^2
Heavy Atom Count12
Formal Charge0
Complexity333
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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