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2,2-Dimethyl-5-(3-Thienyl)-1,3-Dioxane-4,6-Dione
CAS: 61857-83-8 | C10H10O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61857-83-8
Molecular Formula:
C10H10O4S
Molecular Mass:
226.25 g/mol
Names and Synonyms:
2,2-Dimethyl-5-(3-Thienyl)-1,3-Dioxane-4,6-Dione
1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-(3-thienyl)-
2,2-Dimethyl-5-(3-thienyl)-1,3-dioxane-4,6-dione
NSC 643156
2,2-Dimethyl-5-thiophen-3-yl-1,3-dioxane-4,6-dione
Identifiers:
SMILES:
CC1(C)OC(=O)C(c2ccsc2)C(=O)O1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.25 g/mol | CAS Common Chemistry |
| 226.253 g/mol | RDKit | |
| 226.0299798 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 |
| LogP | 1.6678 | RDKit |
| Molar Refractivity | 53.32300000000002 | RDKit |
