147086-81-5

Synopsis, 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

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 Formula	C₈H₁₀O₃S₂
Molecular Weight	218.3 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	218.00713652 g/mol
Monoisotopic Mass	218.00713652 g/mol
Topological Polar Surface Area	91 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	293
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1