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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

CAS 40018-26-6
1 2D Structure

CAS 40018-26-6

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

BUILDING BLOCK

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