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5-(4-Methoxyphenyl)-3H-1,2-Dithiole-3-Thione
CAS: 532-11-6 | C10H8OS3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
532-11-6
Molecular Formula:
C10H8OS3
Molecular Mass:
240.37 g/mol
Names and Synonyms:
5-(4-Methoxyphenyl)-3H-1,2-Dithiole-3-Thione
3H-1,2-Dithiole-3-thione, 5-(4-methoxyphenyl)-
3H-1,2-Dithiole-3-thione, 5-(p-methoxyphenyl)-
1,2-Dithiole-3-thione, 5-(p-methoxyphenyl)-
5-(4-Methoxyphenyl)-3H-1,2-dithiole-3-thione
Anethole trithione
5-(p-Methoxyphenyl)-1,2-dithiole-3-thione
Sulfarlem
Trithio-(p-methoxyphenyl)propene
Sulfogal
5-(p-Methoxyphenyl)-3H-1,2-dithiole-3-thione
3-(p-Methoxyphenyl)trithione
SKF 1717
ADT
Felviten
Tiopropen
Tiotrifar
Trithio
Anethole dithiolthione
Secrebil
Mucinol
Trithioanethole
Sulfralem
Heporal
Identifiers:
SMILES:
COc1ccc(-c2cc(=S)ss2)cc1
InChI:
InChI=1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6H,1H3
Key Properties
Melting Point
111 °C
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 | 240.37 g/mol | CAS Common Chemistry |
| 240.374 g/mol | RDKit | |
| 239.973727876 g/mol | RDKit | |
| Canonical SMILES | S=C1SSC(=C1)C=2C=CC(OC)=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KYLIZBIRMBGUOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111 °C | CAS Common Chemistry |
| Name | 5-(4-Methoxyphenyl)-3H-1,2-dithiole-3-thione | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 4.214690000000002 | RDKit |
| Molar Refractivity | 65.01800000000001 | RDKit |
