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Also known as: 89489-53-2, Thiane-4-carboxylic acid, Tetrahydrothiopyran-4-carboxylic acid, Mfcd09879921, 4-carboxythiane, 2h-thiopyran-4-carboxylic acid, tetrahydro-
Molecular Formula
C6H10O2S
Molecular Weight
146.21  g/mol
InChI Key
SCKSQOIXSGPVJS-UHFFFAOYSA-N

CAS 89489-53-2
1 2D Structure

CAS 89489-53-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
thiane-4-carboxylic acid
2.1.2 InChI
InChI=1S/C6H10O2S/c7-6(8)5-1-3-9-4-2-5/h5H,1-4H2,(H,7,8)
2.1.3 InChI Key
SCKSQOIXSGPVJS-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CSCCC1C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 89489-53-2

2. Thiane-4-carboxylic Acid

3. Tetrahydrothiopyran-4-carboxylic Acid

4. Mfcd09879921

5. 4-carboxythiane

6. 2h-thiopyran-4-carboxylic Acid, Tetrahydro-

7. Schembl1024061

8. 4-carboxytetrahydro-2h-thiopyran

9. Dtxsid60616242

10. Scksqoixsgpvjs-uhfffaoysa-n

11. Tetrahydrothiopyran-4-carboxylicacid

12. Akos010828489

13. Tetrahydro-thiopyran-4-carboxylic Acid

14. Pb25232

15. Am804512

16. Sy019842

17. Ts-01908

18. Cs-0045869

19. Ft-0688248

20. En300-75808

21. Tetrahydrothiopyran-4-carboxylic Acid, Aldrichcpr

22. J-524867

23. Z826531634

2.3 Create Date
2007-12-05
3 Chemical and Physical Properties
Molecular Weight 146.21 g/mol
Molecular Formula C6H10O2S
XLogP30.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area62.6
Heavy Atom Count9
Formal Charge0
Complexity108
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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