CAS 147128-77-6

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Chemistry

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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, Mfcd11035925, 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

CAS 147128-77-6

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. Mfcd11035925

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. Starbld0019669

9. Schembl3303040

10. (4r,6r)-6-methyl-5,6-dihydro-4h-thieno-[2,3-b]thiopyran-4-ol 7,7-dioxide

11. Dtxsid001140774

12. Bcp11382

13. Ac7560

14. (4r,6s)-5,6-dihydro-6-methyl-4h-thieno[2,3-b]thiopyran-4-ol 7,7-dioxide

15. Akos015899998

16. Ac-5301

17. As-31477

18. Cs-0162281

19. En300-214834

20. J-501486

21. (2s,4r)-4-hydroxy-2-methyl-2h,3h,4h-1lambda6-thieno[2,3-b]thiopyran-1,1-dione

22. (4r)-5,6-dihydro-4-hydroxy-6alpha-methyl-4h-thieno[2,3-b]thiopyran 7,7-dioxide

23. 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 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	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	91
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