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Molecule
5-(4-Methoxyphenyl)-3H-1,2-Dithiole-3-Thione
CAS: 532-11-6 · C10H8OS3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 532-11-6
- Molecular Formula
- C10H8OS3
- Molecular Mass
- 240.37 g/mol
Identifiers
CAS Registry Number
532-11-6
SMILES
COc1ccc(-c2cc(=S)ss2)cc1
InChI Key
KYLIZBIRMBGUOP-UHFFFAOYSA-N
InChI
InChI=1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6H,1H3
Names and Synonyms
- 5-(4-Methoxyphenyl)-3H-1,2-Dithiole-3-Thione Synonym
- 3H-1,2-Dithiole-3-thione, 5-(4-methoxyphenyl)- Synonym
- 3H-1,2-Dithiole-3-thione, 5-(p-methoxyphenyl)- Synonym
- 1,2-Dithiole-3-thione, 5-(p-methoxyphenyl)- Synonym
- 5-(4-Methoxyphenyl)-3H-1,2-dithiole-3-thione Synonym
- Anethole trithione Synonym
- 5-(p-Methoxyphenyl)-1,2-dithiole-3-thione Synonym
- Sulfarlem Synonym
- Trithio-(p-methoxyphenyl)propene Synonym
- Sulfogal Synonym
- 5-(p-Methoxyphenyl)-3H-1,2-dithiole-3-thione Synonym
- 3-(p-Methoxyphenyl)trithione Synonym
- SKF 1717 Synonym
- ADT Synonym
- Felviten Synonym
- Tiopropen Synonym
- Tiotrifar Synonym
- Trithio Synonym
- Anethole dithiolthione Synonym
- Secrebil Synonym
- Mucinol Synonym
- Trithioanethole Synonym
- Sulfralem Synonym
- Heporal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.37 g/mol | CAS Common Chemistry |
| 240.374 g/mol | RDKit | |
| 241.361 g/mol | chempirical lib | |
| 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 |
| 4.2147 | RDKit | |
| Molar Refractivity | 65.01800000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 239.973727876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 240.37 g/mol. Edit any field — others recompute live.
