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 Formula	C₇H₁₀N₂O₂S
Molecular Weight	186.23 g/mol
XLogP3	-0.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	186.04629874 g/mol
Monoisotopic Mass	186.04629874 g/mol
Topological Polar Surface Area	69.6 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	333
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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