CAS 61857-83-8

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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

CAS 61857-83-8

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 Formula	C₁₀H₁₀O₄S
Molecular Weight	226.25 g/mol
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	226.02997997 g/mol
Monoisotopic Mass	226.02997997 g/mol
Topological Polar Surface Area	80.8 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	280
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