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Also known as: 1187595-85-2, 2-[1-(ethanesulfonyl)azetidin-3-ylidene]acetonitrile, [1-(ethylsulfonyl)azetidin-3-ylidene]acetonitrile, 2-[1-(ethylsulfonyl)-3-azetidinylidene]acetonitrile, 2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile, Schembl871344
Molecular Formula
C7H10N2O2S
Molecular Weight
186.23  g/mol
InChI Key
HQUIOHSYUKWGOM-UHFFFAOYSA-N

CAS 1187595-85-2
1 2D Structure

CAS 1187595-85-2

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-(ethanesulfonyl)azetidin-3-ylidene]acetonitrile

3. [1-(ethylsulfonyl)azetidin-3-ylidene]acetonitrile

4. 2-[1-(ethylsulfonyl)-3-azetidinylidene]acetonitrile

5. 2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile

6. Schembl871344

7. Amy4434

8. Dtxsid801221980

9. Bcp13973

10. Cs-m2446

11. Mfcd22987586

12. Akos025146561

13. Zinc114741608

14. Ds-8954

15. Sb52163

16. Ac-30033

17. Da-31808

18. Ft-0744137

19. P13428

20. (1-ethanesulfonyl-azetidin-3-ylidene)-acetonitrile

21. A892929

2.3 Create Date
2012-08-19
3 Chemical and Physical Properties
Molecular Weight 186.23 g/mol
Molecular Formula C7H10N2O2S
XLogP3-0.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass186.04629874 g/mol
Monoisotopic Mass186.04629874 g/mol
Topological Polar Surface Area69.6 Ų
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

BUILDING BLOCK

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