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2D Structure
Also known as: 147128-77-6, (4r,6s)-5,6-dihydro-4-hydroxy-6-methylthieno[2,3-b]thiopyran-7,7-dioxide, 162490-44-0, (4r,6s)-4-hydroxy-6-methyl-5,6-dihydro-4h-thieno[2,3-b]thiopyran 7,7-dioxide, 4h-thieno[2,3-b]thiopyran-4-ol, 5,6-dihydro-6-methyl-, 7,7-dioxide, (4r,6s)-, (4s,6s)-4h-thieno[2,3-b]-thiopyran-4-ol-5,6-dihydro-6-methyl-7,7-dioxide
Molecular Formula
C8H10O3S2
Molecular Weight
218.3  g/mol
InChI Key
NFUQUGUUAUVBMO-CAHLUQPWSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(4R,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-CAHLUQPWSA-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 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 147128-77-6

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

3. 162490-44-0

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

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

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

7. Cis-4-hydroxy-6-methyl-5,6-dihydro-4h-thieno[2,3-b]thiopyran 7,7-dioxide

8. Mfcd11035925

9. Starbld0019669

10. Schembl3303040

11. (4r,6r)-6-methyl-5,6-dihydro-4h-thieno-[2,3-b]thiopyran-4-ol 7,7-dioxide

12. Dtxsid001140774

13. Bcp11382

14. Ac7560

15. Zinc38339234

16. (4r,6s)-5,6-dihydro-6-methyl-4h-thieno[2,3-b]thiopyran-4-ol 7,7-dioxide

17. Akos015899998

18. Ac-5301

19. As-31477

20. Cs-0162281

21. 128d776

22. J-501486

23. (4r)-5,6-dihydro-4-hydroxy-6alpha-methyl-4h-thieno[2,3-b]thiopyran 7,7-dioxide

24. 4-(r)-hydroxy-5,6-dihydro-6-(s)-methyl-4h-thieno[2,3 B]thiopyran-7,7-dioxide

2.3 Create Date
2006-10-25
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