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Molecule
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 Mass
- 122.21 g/mol
Identifiers
CAS Registry Number
868-84-8
SMILES
CSC(=O)SC
InChI Key
IUXMJLLWUTWQFX-UHFFFAOYSA-N
InChI
InChI=1S/C3H6OS2/c1-5-3(4)6-2/h1-2H3
Names and Synonyms
- S,S'-Dimethyl Dithiocarbonate Systematic Name
- Carbonodithioic acid, S,S-dimethyl ester Synonym
- Carbonic acid, dithio-, S,S-dimethyl ester Synonym
- S,S-Dimethyl dithiocarbonate Synonym
- S,S′-Dimethyldithiocarbonate Synonym
- NSC 227849 Synonym
- Dithiocarbonic acid S,S′-dimethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.21 g/mol | CAS Common Chemistry |
| 122.214 g/mol | RDKit | |
| 122.2 g/mol | chempirical lib | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1838 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/S,S%27-Dimethyl_dithiocarbonate | CAS Common Chemistry |
| Canonical SMILES | O=C(SC)SC | CAS Common Chemistry |
| InChI | InChI=1S/C3H6OS2/c1-5-3(4)6-2/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IUXMJLLWUTWQFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133-135 °C | CAS Common Chemistry |
| Name | S,S-Dimethyl dithiocarbonate | CAS Common Chemistry |
| S,S'-Dimethyl dithiocarbonate | CAS Common Chemistry | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.8323999999999998 | RDKit |
| 1.8324 | RDKit | |
| Molar Refractivity | 32.425999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 121.986006812 g/mol | RDKit |
| Boiling Point | 67-69 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 122.21 g/mol; density = 1.180 g/mL. Edit any field — others recompute live.
