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Molecule
1,1-Dimethoxy-2-(Methylthio)Ethane
CAS: 40015-15-4 · C5H12O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 40015-15-4
- Molecular Formula
- C5H12O2S
- Molecular Mass
- 136.22 g/mol
Identifiers
CAS Registry Number
40015-15-4
SMILES
COC(CSC)OC
InChI Key
DVOAQLUDKIFSNB-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O2S/c1-6-5(7-2)4-8-3/h5H,4H2,1-3H3
Names and Synonyms
- 1,1-Dimethoxy-2-(Methylthio)Ethane Synonym
- Ethane, 1,1-dimethoxy-2-(methylthio)- Synonym
- 1,1-Dimethoxy-2-(methylthio)ethane Synonym
- Methylthioacetaldehyde dimethyl acetal Synonym
- 2-(Methylthio)acetaldehyde dimethyl acetal Synonym
- 2,2-Dimethoxyethyl methyl sulfide Synonym
- 1,1-Dimethoxy-2-methylsulfanylethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.22 g/mol | CAS Common Chemistry |
| 136.216 g/mol | RDKit | |
| 136.209 g/mol | chempirical lib | |
| Canonical SMILES | O(C)C(OC)CSC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O2S/c1-6-5(7-2)4-8-3/h5H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DVOAQLUDKIFSNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethoxy-2-(methylthio)ethane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 0.9683 | RDKit |
| Molar Refractivity | 36.187999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 136.055800624 g/mol | RDKit |
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
160
140
120
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40
20
0 ppm
| 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 = 136.22 g/mol. Edit any field — others recompute live.
