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CAS 109-80-8
PharmaCompass
  • Chemistry
CAS 109-80-8
Also known as: 1,3-dimercaptopropane, 109-80-8, Propane-1,3-dithiol, Trimethylene dimercaptan, Trimethylenedithiol, Dithiotrimethyleneglycol
Molecular Formula
C3H8S2
Molecular Weight
108.217  g/mol
InChI Key
ZJLMKPKYJBQJNH-UHFFFAOYSA-N
FDA UNII
R4LUJ82U52

1 2D Structure

CAS 109-80-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
propane-1,3-dithiol
2.1.2 InChI
InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2
2.1.3 InChI Key
ZJLMKPKYJBQJNH-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C(CS)CS
2.2 Other Identifiers
2.2.1 UNII
R4LUJ82U52
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 1,3-dimercaptopropane

2. 109-80-8

3. Propane-1,3-dithiol

4. Trimethylene Dimercaptan

5. Trimethylenedithiol

6. Dithiotrimethyleneglycol

7. Trimethylenedithioglycol

8. 1,3-propanedimercaptan

9. Ndr-132

10. Unii-r4luj82u52

11. Fema No. 3588

12. 1,3-propane Dithiol

13. Einecs 203-706-9

14. Brn 1071197

15. Zjlmkpkyjbqjnh-uhfffaoysa-n

16. 1,3-propandithiol

17. 1,3 Propanedithiol

18. Trimethylene Dithiol

19. 1,3 Propane Dithiol

20. Propane 1,3-dithiol

21. 1,3-propyldimercaptan

22. Acmc-1bus9

23. Ac1l1q2c

24. Hs(ch2)3sh

25. Schembl25497

26. 1,3-propanedithiol, 99%

27. 4-01-00-02503 (beilstein Handbook Reference)

28. Ksc175e5t

29. R4luj82u52

30. Dtxsid0059376

31. Chebi:44864

32. Ctk0h5259

33. Fema 3588

34. Ks-00000wbc

35. Molport-003-939-167

36. Ebd31056

37. Zinc3860693

38. 1,3-propanedithiol, >=96%, Fg

39. Anw-16092

40. Mfcd00004904

41. Akos009031264

42. Rl00421

43. Rp18906

44. Rtr-002088

45. Tra0008346

46. An-42964

47. Cj-10876

48. Kb-10462

49. Sc-17571

50. Db-003157

51. Ls-120787

52. Tr-002088

53. Ft-0606744

54. P0763

55. Az0001-0477

56. 51375-ep2292597a1

57. 51375-ep2305808a1

58. 51375-ep2311824a1

59. 103976-ep2302015a1

60. A802090

61. I09-0008

62. Q-100053

63. Inchi=1/c3h8s2/c4-2-1-3-5/h4-5h,1-3h

64. F0001-0205

65. Trimethylene Dimercaptan; 1,3-propanedithiol; Propane-1,3-dithiol

2.4 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 108.217 g/mol
Molecular Formula C3H8S2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass108.007 g/mol
Monoisotopic Mass108.007 g/mol
Topological Polar Surface Area2 A^2
Heavy Atom Count5
Formal Charge0
Complexity12.4
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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