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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
Names and Synonyms:
1,1-Dimethoxy-2-(Methylthio)Ethane
Ethane, 1,1-dimethoxy-2-(methylthio)-
1,1-Dimethoxy-2-(methylthio)ethane
Methylthioacetaldehyde dimethyl acetal
2-(Methylthio)acetaldehyde dimethyl acetal
2,2-Dimethoxyethyl methyl sulfide
1,1-Dimethoxy-2-methylsulfanylethane
Identifiers:
SMILES:
COC(CSC)OC
InChI:
InChI=1S/C5H12O2S/c1-6-5(7-2)4-8-3/h5H,4H2,1-3H3
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 | 136.22 g/mol | CAS Common Chemistry |
| 136.216 g/mol | RDKit | |
| 136.055800624 g/mol | RDKit | |
| 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 | RDKit |
