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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 Weight:
136.216 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 |
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200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 136.22 g/mol | Legacy Database |
cas-canonical-smile | O(C)C(OC)CSC None | Legacy Database |
cas-inchi | InChI=1S/C5H12O2S/c1-6-5(7-2)4-8-3/h5H,4H2,1-3H3 None | Legacy Database |
cas-inchi-key | InChIKey=DVOAQLUDKIFSNB-UHFFFAOYSA-N None | Legacy Database |
cas-name | 1,1-Dimethoxy-2-(methylthio)ethane None | Legacy Database |
LogP | 0.9683 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 136.216 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 136.055800624 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 3 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 4 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 18.46 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 36.187999999999995 | RDKit |