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(Methylthio)Acetaldehyde
CAS: 23328-62-3 | C3H6OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23328-62-3
Molecular Formula:
C3H6OS
Molecular Weight:
90.14699999999999 g/mol
Names and Synonyms:
(Methylthio)Acetaldehyde
Common Name
2-(Methylsulfanyl)acetaldehyde
Synonym
(Methylthio)acetaldehyde
Synonym
2-(Methylmercapto)acetaldehyde
Synonym
2-(Methylthio)acetaldehyde
Synonym
Acetaldehyde, (methylthio)-
Synonym
Acetaldehyde, 2-(methylthio)-
Synonym
Identifiers:
SMILES:
CSCC=O
InChI:
InChI=1S/C3H6OS/c1-5-3-2-4/h2H,3H2,1H3
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 | 90.15 g/mol | Legacy Database |
| LogP | 0.5483 | RDKit |
| density | 1.06 g/cm³ | Legacy Database |
| cas-density | 1.0591 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6OS/c1-5-3-2-4/h2H,3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NCNSBFDGXBKAKB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | (Methylthio)acetaldehyde None | Legacy Database |
| cas-boiling-point | 125-138 °C None | Legacy Database |
| cas-canonical-smile | O=CCSC None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 90.14699999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 90.013935812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 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 | 24.44599999999999 | RDKit |