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2D Structure
Also known as: Hexamethyl-1,3,5-trithiane, Trithioacetone, 828-26-2, 2,2,4,4,6,6-hexamethyl-s-trithiane, Hexamethyl-s-trithiane, 1,3,5-trithiane, 2,2,4,4,6,6-hexamethyl-
Molecular Formula
C9H18S3
Molecular Weight
222.4  g/mol
InChI Key
NBNWHQAWKFYFKI-UHFFFAOYSA-N
FDA UNII
L0ME5B2ZWY

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2,2,4,4,6,6-hexamethyl-1,3,5-trithiane
2.1.2 InChI
InChI=1S/C9H18S3/c1-7(2)10-8(3,4)12-9(5,6)11-7/h1-6H3
2.1.3 InChI Key
NBNWHQAWKFYFKI-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1(SC(SC(S1)(C)C)(C)C)C
2.2 Other Identifiers
2.2.1 UNII
L0ME5B2ZWY
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Hexamethyl-1,3,5-trithiane

2. Trithioacetone

3. 828-26-2

4. 2,2,4,4,6,6-hexamethyl-s-trithiane

5. Hexamethyl-s-trithiane

6. 1,3,5-trithiane, 2,2,4,4,6,6-hexamethyl-

7. S-trithiane, Hexamethyl-

8. Fema No. 3475

9. S-trithiane, 2,2,4,4,6,6-hexamethyl-

10. Tropical Trithiane

11. L0me5b2zwy

12. Mfcd00066341

13. Brn 0106323

14. Einecs 212-582-5

15. Unii-l0me5b2zwy

16. Trithioaceton

17. Dsstox_cid_27712

18. Dsstox_rid_82522

19. Dsstox_gsid_47723

20. Trithioacetone [fhfi]

21. Trithioacetone, >=99%, Fg

22. Schembl2521113

23. Chembl3187896

24. Dtxsid2047723

25. Fema 3475

26. Chebi:174132

27. Zinc2040666

28. Tox21_302581

29. Ac7778

30. Akos015897635

31. Cs-w020945

32. Ncgc00256688-01

33. Bs-18168

34. Cas-828-26-2

35. Sy033151

36. Ft-0656009

37. H1278

38. 2,2,4,4,6,6-hexamethyl-1,3,5-trithiane #

39. A840454

40. W-104159

41. Q11321962

42. 2,2,4,4,6,6-hexamethyl-s-trithiane (trithioacetone)

2.4 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 222.4 g/mol
Molecular Formula C9H18S3
XLogP34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass222.05706409 g/mol
Monoisotopic Mass222.05706409 g/mol
Topological Polar Surface Area75.9 Ų
Heavy Atom Count12
Formal Charge0
Complexity131
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1