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2D Structure
Also known as: 40018-26-6, P-dithiane-2,5-diol, 2,5-dihydroxy-1,4-dithiane, Mercaptoacetaldehyde dimer, 4-dithiane-2,5-diol, Mfcd00006659
Molecular Formula
C4H8O2S2
Molecular Weight
152.2  g/mol
InChI Key
YUIOPHXTILULQC-UHFFFAOYSA-N
FDA UNII
R4F79F1JB0

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1,4-dithiane-2,5-diol
2.1.2 InChI
InChI=1S/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2
2.1.3 InChI Key
YUIOPHXTILULQC-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1C(SCC(S1)O)O
2.2 Other Identifiers
2.2.1 UNII
R4F79F1JB0
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 40018-26-6

2. P-dithiane-2,5-diol

3. 2,5-dihydroxy-1,4-dithiane

4. Mercaptoacetaldehyde Dimer

5. 4-dithiane-2,5-diol

6. Mfcd00006659

7. [1,4]dithiane-2,5-diol

8. 2,5-dihydroxy-1,4-dithian

9. R4f79f1jb0

10. Nsc-106280

11. Dithian

12. Unii-r4f79f1jb0

13. Einecs 254-751-6

14. P-dthane-2,5-dol

15. 1,4dithiane-2,5diol

16. 1,4-dithian-2,5-diol

17. Ec 254-751-6

18. 1,4 Dithiane-2,5 Diol

19. 1,4 Dithiane-2,5-diol

20. Schembl140548

21. P-diathane-2,5-diol

22. [1,4]-dithiane-2,5-diol

23. Fema No. 3826

24. Fema 3826

25. Dtxsid90865983

26. Chebi:179581

27. Amy24076

28. 1,4-dithiane-2,5-diol, 97%

29. Nsc106280

30. Stl185668

31. Akos000119056

32. Ac-5633

33. Cs-w018087

34. Nsc 106280

35. Sy003519

36. Db-000131

37. D1761

38. Ft-0610379

39. 2,5-dihydroxy-1,4-dithiane [fhfi]

40. En300-18984

41. D71095

42. A824856

43. A825806

44. 1,4-dithiane-2,5-diol, Technical, >=90% (s)

45. J-523875

46. Q27287782

47. F0001-1126

48. 2,5-dihydroxy-1,4-dithiane, Mixture Of Isomers, >=97%, Fg

49. 1,4-dithiane-2,5-diol, Produced By Wacker Chemie Ag, Burghausen, Germany, >=96% (gc)

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 152.2 g/mol
Molecular Formula C4H8O2S2
XLogP30.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass151.99657184 g/mol
Monoisotopic Mass151.99657184 g/mol
Topological Polar Surface Area91.1 Ų
Heavy Atom Count8
Formal Charge0
Complexity68.4
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1