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2D Structure
Also known as: 61857-83-8, 2,2-dimethyl-5-(thiophen-3-yl)-1,3-dioxane-4,6-dione, 2,2-dimethyl-5-thiophen-3-yl-1,3-dioxane-4,6-dione, Nsc643156, 1,3-dioxane-4,6-dione,2,2-dimethyl-5-(3-thienyl)-, Isopropylidene-.beta.-thiofurfurylidene malonate
Molecular Formula
C10H10O4S
Molecular Weight
226.25  g/mol
InChI Key
HAGWJJFKVFSZLP-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2,2-dimethyl-5-thiophen-3-yl-1,3-dioxane-4,6-dione
2.1.2 InChI
InChI=1S/C10H10O4S/c1-10(2)13-8(11)7(9(12)14-10)6-3-4-15-5-6/h3-5,7H,1-2H3
2.1.3 InChI Key
HAGWJJFKVFSZLP-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1(OC(=O)C(C(=O)O1)C2=CSC=C2)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 61857-83-8

2. 2,2-dimethyl-5-(thiophen-3-yl)-1,3-dioxane-4,6-dione

3. 2,2-dimethyl-5-thiophen-3-yl-1,3-dioxane-4,6-dione

4. Nsc643156

5. 1,3-dioxane-4,6-dione,2,2-dimethyl-5-(3-thienyl)-

6. Isopropylidene-.beta.-thiofurfurylidene Malonate

7. 2,2-dimethyl-5-(thiophen-3-yl)-[1,3]dioxane-4,6-dione

8. 5-(thienyl)meldrum's Acid

9. Chembl2005136

10. Schembl11576500

11. Dtxsid50327294

12. Zinc1628747

13. Mfcd08458279

14. Akos015842236

15. Nsc-643156

16. Ac-15546

17. As-69049

18. Nci60_014625

19. Cs-0206543

20. D3759

21. D90220

22. A868614

23. 2.2-dimethyl-5-(3-thienyl)-1.3-dioxane-4.6-dione

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 226.25 g/mol
Molecular Formula C10H10O4S
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass226.02997997 g/mol
Monoisotopic Mass226.02997997 g/mol
Topological Polar Surface Area80.8 Ų
Heavy Atom Count15
Formal Charge0
Complexity280
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1