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Molecule
2,2-Dimethyl-5-(3-Thienyl)-1,3-Dioxane-4,6-Dione
CAS: 61857-83-8 · C10H10O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61857-83-8
- Molecular Formula
- C10H10O4S
- Molecular Mass
- 226.25 g/mol
Identifiers
CAS Registry Number
61857-83-8
SMILES
CC1(C)OC(=O)C(c2ccsc2)C(=O)O1
InChI Key
HAGWJJFKVFSZLP-UHFFFAOYSA-N
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
Names and Synonyms
- 2,2-Dimethyl-5-(3-Thienyl)-1,3-Dioxane-4,6-Dione Synonym
- 1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-(3-thienyl)- Synonym
- 2,2-Dimethyl-5-(3-thienyl)-1,3-dioxane-4,6-dione Synonym
- NSC 643156 Synonym
- 2,2-Dimethyl-5-thiophen-3-yl-1,3-dioxane-4,6-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.25 g/mol | CAS Common Chemistry |
| 226.253 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(OC(=O)C1C2=CSC=C2)(C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=HAGWJJFKVFSZLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2-Dimethyl-5-(3-thienyl)-1,3-dioxane-4,6-dione | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 1.6678 | RDKit |
| Molar Refractivity | 53.32300000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 226.0299798 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 226.25 g/mol. Edit any field — others recompute live.
