CAS 40018-26-6

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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

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 Formula	C₄H₈O₂S₂
Molecular Weight	152.2 g/mol
XLogP3	0.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	151.99657184 g/mol
Monoisotopic Mass	151.99657184 g/mol
Topological Polar Surface Area	91.1 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	68.4
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1