CAS 26447-85-8

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Also known as: 26447-85-8, Methyl 2,2-dithienyl glycolate, Methyl 2-hydroxy-2,2-di(thiophen-2-yl)acetate, Methyl 2-hydroxy-2,2-dithiophen-2-ylacetate, Methyl di(2-thienylglycolate), Methyl hydroxy(di-2-thienyl)acetate

Molecular Formula

C₁₁H₁₀O₃S₂

Molecular Weight

254.3 g/mol

InChI Key

SYHWYWHVEQQDMO-UHFFFAOYSA-N

1 2D Structure

CAS 26447-85-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-hydroxy-2,2-dithiophen-2-ylacetate

2.1.2 InChI

InChI=1S/C11H10O3S2/c1-14-10(12)11(13,8-4-2-6-15-8)9-5-3-7-16-9/h2-7,13H,1H3

2.1.3 InChI Key

SYHWYWHVEQQDMO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C(C1=CC=CS1)(C2=CC=CS2)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 26447-85-8

2. Methyl 2,2-dithienyl Glycolate

3. Methyl 2-hydroxy-2,2-di(thiophen-2-yl)acetate

4. Methyl 2-hydroxy-2,2-dithiophen-2-ylacetate

5. Methyl Di(2-thienylglycolate)

6. Methyl Hydroxy(di-2-thienyl)acetate

7. Methyl 2-hydroxy-2,2-di(2-thienyl)acetate

8. Mfcd08458380

9. Methyl Di(2-thienyl)glycolate

10. 2-thiopheneacetic Acid, Alpha-hydroxy-alpha-2-thienyl-, Methyl Ester

11. Hydroxy-di-thiophen-2-yl-acetic Acid Methyl Ester

12. Methyl Di(2-thienyl) Glycolate

13. Ac-607

14. Tiotropium Ep Impurity E

15. Ec 607-936-4

16. Methyl 2-hydroxy-2,2-bis(thiophen-2-yl)acetate

17. Schembl826276

18. Methyl Di-(2-thienyl)glycolate

19. Methyl-2,2-dithienyl Glycolate

20. Dtxsid10465166

21. Act04264

22. Bcp12268

23. Zinc21985909

24. Methyl Hydroxy[di(2-thienyl)]acetate

25. Akos015850983

26. Cs-w020702

27. Gs-3211

28. Sy021325

29. Hydroxydithien-2-ylacetic Acid Methyl Ester

30. Ft-0645043

31. 2,2-di(2-thienyl)glycolic Acid Methyl Ester

32. Methyl2-hydroxy-2,2-di(thiophen-2-yl)acetate

33. Methyl 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate

34. 447m858

35. A818447

36. 2-hydroxy-2,2-dithien-2-ylacetic Acid Methyl Ester

37. J-016429

38. J-521885

39. 2-hydroxy-2,2-bis(2-thienyl)acetic Acid Methyl Ester

40. 2-hydroxy-2,2-dithiophen-2-ylacetic Acid Methyl Ester

41. 2-thiopheneacetic Acid, .alpha.-hydroxy-.alpha.-2-thienyl-, Methyl Ester

42. Methyl Di(2-thienylglycolate); Methyl 2-hydroxy-2,2-dithiophen-2-ylacetate; Hydroxydithien-2-ylacetic Acid Methyl Ester; ?-hydroxy-?-2-thienyl-2-thiopheneacetic Acid Methyl Ester; Di-2-thienyl-glycolic Acid Methyl Ester

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₀O₃S₂
Molecular Weight	254.3 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	254.00713652 g/mol
Monoisotopic Mass	254.00713652 g/mol
Topological Polar Surface Area	103 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	254
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