Back to Search
S,S'-Dimethyl Dithiocarbonate
CAS: 868-84-8 | C3H6OS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
868-84-8
Molecular Formula:
C3H6OS2
Molecular Weight:
122.214 g/mol
Names and Synonyms:
S,S'-Dimethyl Dithiocarbonate
Dithiocarbonic acid S,S′-dimethyl ester
NSC 227849
S,S′-Dimethyldithiocarbonate
S,S-Dimethyl dithiocarbonate
Carbonic acid, dithio-, S,S-dimethyl ester
Carbonodithioic acid, S,S-dimethyl ester
Identifiers:
SMILES:
CSC(=O)SC
InChI:
InChI=1S/C3H6OS2/c1-5-3(4)6-2/h1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 122.21 g/mol | Legacy Database |
| density | 1.18 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/S,S%27-Dimethyl_dithiocarbonate None | Legacy Database |
| cas-boiling-point | 67-69 °C @ Press: 20 Torr None | Legacy Database |
| cas-canonical-smile | O=C(SC)SC None | Legacy Database |
| cas-density | 1.1838 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6OS2/c1-5-3(4)6-2/h1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IUXMJLLWUTWQFX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 133-135 °C None | Legacy Database |
| cas-name | S,S-Dimethyl dithiocarbonate None | Legacy Database |
| wikipedia-name | S,S'-Dimethyl dithiocarbonate None | Legacy Database |
| LogP | 1.8323999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.214 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 121.986006812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.425999999999995 | RDKit |
