CAS 89489-53-2

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Chemistry

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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

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 Formula	C₆H₁₀O₂S
Molecular Weight	146.21 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	62.6
Heavy Atom Count	9
Formal Charge	0
Complexity	108
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