Diisopropyl-1,3-dithiol-2-ylidenemalonate

Synopsis, Chemistry

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Also known as: 59937-28-9, Kantec, Nkk 105, Malotilatum, Nkk-105, Diisopropyl 1,3-dithiol-2-ylidenemalonate

Molecular Formula

C₁₂H₁₆O₄S₂

Molecular Weight

288.4 g/mol

InChI Key

YPIQVCUJEKAZCP-UHFFFAOYSA-N

FDA UNII

RV59PND975

1 2D Structure

Diisopropyl 1,3-Dithiol-2-Ylidenemalonate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

dipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate

2.1.2 InChI

InChI=1S/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3

2.1.3 InChI Key

YPIQVCUJEKAZCP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)OC(=O)C(=C1SC=CS1)C(=O)OC(C)C

2.2 Other Identifiers

2.2.1 UNII

RV59PND975

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Diisopropyl 1,3-dithiol-2-ylidenemalonate

2. Nkk 105

3. Nkk-105

2.3.2 Depositor-Supplied Synonyms

1. 59937-28-9

2. Kantec

3. Nkk 105

4. Malotilatum

5. Nkk-105

6. Diisopropyl 1,3-dithiol-2-ylidenemalonate

7. Dipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate

8. Hepation

9. Diisopropyl 2-(1,3-dithiol-2-ylidene)malonate

10. 1,3-dithiol-2-ylidenepropanedioic Acid, Bis(1-methylethyl) Ester

11. Rv59pnd975

12. Propanedioic Acid, 1,3-dithiol-2-ylidene-, Bis(1-methylethyl) Ester

13. Ncgc00164588-01

14. Dsstox_cid_26463

15. Dsstox_rid_81637

16. Dsstox_gsid_46463

17. Malotilato

18. 1,3-bis(propan-2-yl) 2-(2h-1,3-dithiol-2-ylidene)propanedioate

19. Malotilatum [inn-latin]

20. Malotilato [inn-spanish]

21. Malotilate [usan:inn:jan]

22. Cas-59937-28-9

23. Einecs 261-987-3

24. Cl-1500

25. Unii-rv59pnd975

26. Tractal

27. Diisopropyl-1,3-dithiol-2-ylidenemalonate

28. Malotilate- Bio-x

29. Kantec (tn)

30. Diisopropyl 1,3-dithiole-delta(sup 2,alpha)-malonate

31. Malotilate [mi]

32. Malotilate [inn]

33. Malotilate [jan]

34. Malotilate [usan]

35. Malotilate [mart.]

36. Malotilate [who-dd]

37. Mls006010037

38. Malotilate (jan/usan/inn)

39. Schembl635496

40. Chembl1697754

41. Dtxsid7046463

42. Chebi:31798

43. Hms3654i08

44. Amy39997

45. Bcp01805

46. Hy-a0060

47. Zinc1542902

48. Tox21 112214

49. Tox21_112214

50. Malonic Acid, (1,3-dithiol-2-ylidene)-, Diisopropyl Ester

51. Mfcd00867646

52. S1137

53. Akos025119303

54. Tox21_112214_1

55. Bcp9000892

56. Ccg-267362

57. Cs-1594

58. Da-3857

59. Ncgc00164588-02

60. Ncgc00164588-03

61. As-11770

62. Bm164653

63. Smr002530051

64. Diisopropyl (1,3-dithiol-2-ylidene)malonate

65. Ft-0601567

66. M2674

67. Sw219173-1

68. D01770

69. F10956

70. Ab01566806_01

71. 937m289

72. A869087

73. Q6744548

74. Bis(1-methylethyl) 1,3-dithiol-2-ylidenepropanedioate

75. Brd-k97884852-001-02-1

76. (1,3-dithiol-2-ylidene)malonic Acid Diisopropyl Ester

77. Propanedioic Acid, 2-(1,3-dithiol-2-ylidene)-, 1,3-bis(1-methylethyl) Ester

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₆O₄S₂
Molecular Weight	288.4 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	288.04900133 g/mol
Monoisotopic Mass	288.04900133 g/mol
Topological Polar Surface Area	103 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	363
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1