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3-Allylrhodanine
CAS: 1457-47-2 | C6H7NOS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1457-47-2
Molecular Formula:
C6H7NOS2
Molecular Mass:
173.26 g/mol
Names and Synonyms:
3-Allylrhodanine
4-Thiazolidinone, 3-(2-propen-1-yl)-2-thioxo-
Rhodanine, 3-allyl-
4-Thiazolidinone, 3-(2-propenyl)-2-thioxo-
3-(2-Propen-1-yl)-2-thioxo-4-thiazolidinone
3-Allyl-4-oxo-2-thioxothiazolidine
3-Allylrhodanine
N-Allylrhodanine
NSC 43395
3-Allyl-2-thioxothiazolidin-4-one
3-Prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
Identifiers:
SMILES:
C=CCN1C(=O)CSC1=S
InChI:
InChI=1S/C6H7NOS2/c1-2-3-7-5(8)4-10-6(7)9/h2H,1,3-4H2
Key Properties
Melting Point
46-48 °C @ Solvent: Diethyl ether
CAS Common Chemistry
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 | 173.26 g/mol | CAS Common Chemistry |
| 173.262 g/mol | RDKit | |
| 172.996905844 g/mol | RDKit | |
| Canonical SMILES | O=C1N(C(=S)SC1)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NOS2/c1-2-3-7-5(8)4-10-6(7)9/h2H,1,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GYGUTBCTEJBRAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46-48 °C @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | 3-Allylrhodanine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 1.0327 | RDKit |
| Molar Refractivity | 46.966000000000015 | RDKit |
