CAS 64096-87-3

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CHEMISTRY

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Chemistry

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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

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 Formula	C₆H₁₀O₄S
Molecular Weight	178.21 g/mol
XLogP3	-0.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	79.8
Heavy Atom Count	11
Formal Charge	0
Complexity	234
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1