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Chemistry

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Also known as: 147086-81-5, (4s,6s)-6-methyl-7,7-dioxo-5,6-dihydro-4h-thieno[2,3-b]thiopyran-4-ol, Jj8mbd49ur, (4s,6s)-5,6-dihydro-6-methyl-4h-thieno[2,3-b]thiopyran-4-ol 7,7-dioxide, 5,6-dihydro-6-methyl-4h-thieno(2,3-b)thiopyran-4-ol 7,7-dioxide, (4s,6s)-, (4s,6s)-5,6-dihydro-6-methyl-4h-thieno(2,3-b)thiopyran-4-ol 7,7-dioxide
Molecular Formula
C8H10O3S2
Molecular Weight
218.3  g/mol
InChI Key
NFUQUGUUAUVBMO-FSPLSTOPSA-N
FDA UNII
JJ8MBD49UR

147086-81-5
1 2D Structure

147086-81-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(4S,6S)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-ol
2.1.2 InChI
InChI=1S/C8H10O3S2/c1-5-4-7(9)6-2-3-12-8(6)13(5,10)11/h2-3,5,7,9H,4H2,1H3/t5-,7-/m0/s1
2.1.3 InChI Key
NFUQUGUUAUVBMO-FSPLSTOPSA-N
2.1.4 Canonical SMILES
CC1CC(C2=C(S1(=O)=O)SC=C2)O
2.1.5 Isomeric SMILES
C[C@H]1C[C@@H](C2=C(S1(=O)=O)SC=C2)O
2.2 Other Identifiers
2.2.1 UNII
JJ8MBD49UR
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 147086-81-5

2. (4s,6s)-6-methyl-7,7-dioxo-5,6-dihydro-4h-thieno[2,3-b]thiopyran-4-ol

3. Jj8mbd49ur

4. (4s,6s)-5,6-dihydro-6-methyl-4h-thieno[2,3-b]thiopyran-4-ol 7,7-dioxide

5. 5,6-dihydro-6-methyl-4h-thieno(2,3-b)thiopyran-4-ol 7,7-dioxide, (4s,6s)-

6. (4s,6s)-5,6-dihydro-6-methyl-4h-thieno(2,3-b)thiopyran-4-ol 7,7-dioxide

7. Unii-jj8mbd49ur

8. (4s,6s)-5,6-dihydro-4-hydroxy-6-methylthieno[2,3-b]thiopyran-7,7-dioxide

9. Ec 417-290-3

10. Dsstox_cid_31435

11. Dsstox_rid_97321

12. Dsstox_gsid_57646

13. Chembl3189041

14. Dtxsid3057646

15. Schembl12315840

16. Amy8619

17. Zinc5752130

18. Tox21_113917

19. Akos015898773

20. Ac-6911

21. (4s,6s)-4-hydroxy-6-methyl-5,6-dihydro-4h-thieno[2,3-b]thiopyran7,7-dioxide

22. Ncgc00262921-01

23. Ts-00482

24. Cas-147086-81-5

25. A884465

26. Q27281532

27. (3s,5s)-3-methyl-2,2-dioxo-2$l^{6},9-dithiabicyclo[4.3.0]nona-7,10-die N-5-ol

28. (4s)-5,6-dihydro-4-hydroxy-6alpha-methyl-4h-thieno[2,3-b]thiopyran 7,7-dioxide

29. (4s,6s)-5,6-dihydro-4-hydroxy-6-methylthieno(2,3-b)thiopyran 7,7-dioxide

30. 4h-thieno(2,3-b)thiopyran-4-ol, 5,6-dihydro-6-methyl-, 7,7-dioxide, (4s,6s)-

31. 4h-thieno(2,3-b)thiopyran-4-ol, 5,6-dihydro-6-methyl-, 7,7-dioxide, (4s-trans)-

2.4 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 218.3 g/mol
Molecular Formula C8H10O3S2
XLogP30.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass218.00713652 g/mol
Monoisotopic Mass218.00713652 g/mol
Topological Polar Surface Area91 Ų
Heavy Atom Count13
Formal Charge0
Complexity293
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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