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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
Names and Synonyms:
4,5-Dichloro-1,2-Dithiol-3-One
3H-1,2-Dithiol-3-one, 4,5-dichloro-
1,2-Dithiol-3-one, dichloro-
4,5-Dichloro-3H-1,2-dithiol-3-one
4,5-Dichloro-1,2-dithiacyclopentenone
4,5-Dichloro-1,2-dithiol-3-one
HR 45
NSC 135976
Dithiol
Daracide 7816
RYH 86
RYH 86Ex
Daracide 816-12
Daracide 7802
Microban 86
Identifiers:
SMILES:
O=c1ssc(Cl)c1Cl
InChI:
InChI=1S/C3Cl2OS2/c4-1-2(5)7-8-3(1)6
Key Properties
Boiling Point
125 °C @ Press: 11 Torr
CAS Common Chemistry
Melting Point
61 °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 | 187.07 g/mol | CAS Common Chemistry |
| 187.072 g/mol | RDKit | |
| 185.87676198 g/mol | RDKit | |
| Boiling Point | 125 °C @ Press: 11 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 38.486 | RDKit |
