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Also known as: 64096-87-3, 1,1-dioxothiane-4-carboxylic acid, 1,1-dioxo-tetrahydrothiopyran-4-carboxylic acid, 69496-87-3, Tetrahydro-2h-thiopyran-4-carboxylic acid-1,1-dioxide, Mfcd03102802
Molecular Formula
C6H10O4S
Molecular Weight
178.21  g/mol
InChI Key
RPJRJUVGGDVVDF-UHFFFAOYSA-N

CAS 64096-87-3
1 2D Structure

CAS 64096-87-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1,1-dioxothiane-4-carboxylic acid
2.1.2 InChI
InChI=1S/C6H10O4S/c7-6(8)5-1-3-11(9,10)4-2-5/h5H,1-4H2,(H,7,8)
2.1.3 InChI Key
RPJRJUVGGDVVDF-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CS(=O)(=O)CCC1C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 64096-87-3

2. 1,1-dioxothiane-4-carboxylic Acid

3. 1,1-dioxo-tetrahydrothiopyran-4-carboxylic Acid

4. 69496-87-3

5. Tetrahydro-2h-thiopyran-4-carboxylic Acid-1,1-dioxide

6. Mfcd03102802

7. Tetrahydrothiopyran-4-carboxylic Acid 1,1-dioxide

8. 1,1-dioxo-hexahydro-1l6-thiopyran-4-carboxylic Acid

9. 2h-thiopyran-4-carboxylic Acid, Tetrahydro-, 1,1-dioxide

10. Schembl1976234

11. Amy3239

12. Rpjrjuvggdvvdf-uhfffaoysa-n

13. Dtxsid801215262

14. Akos005083820

15. Cs-w005642

16. Pb30750

17. Sb20278

18. 1,1-dioxo-1-thiane-4-carboxylic Acid

19. Sy042043

20. Ft-0689281

21. Ft-0755137

22. 1,1-dioxo-1lambda6-thiane-4-carboxylic Acid

23. En300-75807

24. 1,1-dioxo-1??-thiane-4-carboxylic Acid

25. A856272

26. Tetrahydro-2h-thiopyran-4-carboxylicacid1,1-dioxide

27. F8880-6753

28. Z826527398

29. 1,1-dioxo-hexahydro-1lambda*6*-thiopyran-4-carboxylic Acid

30. 1,1-dioxo-hexahydro-1lambda6-thiopyran-4-carboxylic Acid

2.3 Create Date
2005-07-11
3 Chemical and Physical Properties
Molecular Weight 178.21 g/mol
Molecular Formula C6H10O4S
XLogP3-0.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area79.8
Heavy Atom Count11
Formal Charge0
Complexity234
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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