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CHEMISTRY
Discover Molecule Insights

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1 Drugs in Development

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Synopsis

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Chemistry

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Also known as: Ipa-3, 42521-82-4, Ipa 3, 1,1'-dithiodi-2-naphthol, 1,1'-disulfanediylbis(naphthalen-2-ol), Ipa3

Molecular Formula

C₂₀H₁₄O₂S₂

Molecular Weight

350.5 g/mol

InChI Key

RFAXLXKIAKIUDT-UHFFFAOYSA-N

FDA UNII

3XFG6MQ9G2

1 2D Structure

IPA-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(2-hydroxynaphthalen-1-yl)disulfanyl]naphthalen-2-ol

2.1.2 InChI

InChI=1S/C20H14O2S2/c21-17-11-9-13-5-1-3-7-15(13)19(17)23-24-20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H

2.1.3 InChI Key

RFAXLXKIAKIUDT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C=CC(=C2SSC3=C(C=CC4=CC=CC=C43)O)O

2.2 Other Identifiers

2.2.1 UNII

3XFG6MQ9G2

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ipa-3

2. 42521-82-4

3. Ipa 3

4. 1,1'-dithiodi-2-naphthol

5. 1,1'-disulfanediylbis(naphthalen-2-ol)

6. Ipa3

7. 2-naphthol, 1,1'-dithiodi-

8. 2-naphthalenol, 1,1'-dithiobis-

9. 1-[(2-hydroxynaphthalen-1-yl)disulfanyl]naphthalen-2-ol

10. 3xfg6mq9g2

11. Chembl472940

12. Unii-3xfg6mq9g2

13. 1,1'-dithiodi-2-naphthtol

14. 1,1'-disulfanediyldinaphthalen-2-ol

15. Dihydroxydinaphthyldisulphide

16. Mls006011676

17. F0400-0044

18. Gtpl8940

19. Schembl4907161

20. Chebi:95062

21. Dtxsid70195311

22. Chebi:101355

23. Hms3229j05

24. Hms3263p06

25. Hms3414c17

26. Hms3653g03

27. Hms3678c17

28. Zinc1957909

29. Tox21_501272

30. Bdbm50112354

31. Mfcd00388917

32. S7093

33. Akos001589606

34. Ccg-222576

35. Cs-1432

36. Lp01272

37. Sdccgsbi-0207173.p002

38. 1,1'-disulfanediyldi(naphthalen-2-ol)

39. Ipa-3, >=95% (hplc), Powder

40. Ncgc00186047-01

41. Ncgc00186047-02

42. Ncgc00186047-12

43. Ncgc00261957-01

44. As-82043

45. Hy-15663

46. Smr001456562

47. Sw220299-1

48. D83674

49. 1-[(2-hydroxy-1-naphthyl)disulfanyl]-2-naphthol

50. A918483

51. 1-(2-hydroxynaphthalen-1-yl)disulfanylnaphthalen-2-ol

52. Q27078087

53. 1081767-20-5

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₄O₂S₂
Molecular Weight	350.5 g/mol
XLogP3	5.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	350.04352203 g/mol
Monoisotopic Mass	350.04352203 g/mol
Topological Polar Surface Area	91.1 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	380
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