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Molecule
4,5-Dichloro-1,2-Dithiol-3-One
CAS: 1192-52-5 · C3Cl2OS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1192-52-5
- Molecular Formula
- C3Cl2OS2
- Molecular Mass
- 187.07 g/mol
Identifiers
CAS Registry Number
1192-52-5
SMILES
O=c1ssc(Cl)c1Cl
InChI Key
QGSRKGWCQSATCL-UHFFFAOYSA-N
InChI
InChI=1S/C3Cl2OS2/c4-1-2(5)7-8-3(1)6
Names and Synonyms
- 4,5-Dichloro-1,2-Dithiol-3-One Systematic Name
- 3H-1,2-Dithiol-3-one, 4,5-dichloro- Synonym
- 1,2-Dithiol-3-one, dichloro- Synonym
- 4,5-Dichloro-3H-1,2-dithiol-3-one Synonym
- 4,5-Dichloro-1,2-dithiacyclopentenone Synonym
- 4,5-Dichloro-1,2-dithiol-3-one Synonym
- HR 45 Synonym
- NSC 135976 Synonym
- Dithiol Synonym
- Daracide 7816 Synonym
- RYH 86 Synonym
- RYH 86Ex Synonym
- Daracide 816-12 Synonym
- Daracide 7802 Synonym
- Microban 86 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.07 g/mol | CAS Common Chemistry |
| 187.072 g/mol | RDKit | |
| 189.953 g/mol | chempirical lib | |
| Canonical SMILES | O=C1SSC(Cl)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3Cl2OS2/c4-1-2(5)7-8-3(1)6 | CAS Common Chemistry |
| InChI Key | InChIKey=QGSRKGWCQSATCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61 °C | CAS Common Chemistry |
| Name | 4,5-Dichloro-1,2-dithiol-3-one | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.4766000000000004 | RDKit |
| 2.4766 | RDKit | |
| Molar Refractivity | 38.486 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 185.87676198 g/mol | RDKit |
| Boiling Point | 125 °C @ 11 Torr | CAS Common Chemistry |
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 = 187.07 g/mol. Edit any field — others recompute live.
