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Molecule
(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 Mass
- 90.15 g/mol
Identifiers
CAS Registry Number
23328-62-3
SMILES
CSCC=O
InChI Key
NCNSBFDGXBKAKB-UHFFFAOYSA-N
InChI
InChI=1S/C3H6OS/c1-5-3-2-4/h2H,3H2,1H3
Names and Synonyms
- (Methylthio)Acetaldehyde Common Name
- Acetaldehyde, 2-(methylthio)- Synonym
- Acetaldehyde, (methylthio)- Synonym
- 2-(Methylthio)acetaldehyde Synonym
- 2-(Methylmercapto)acetaldehyde Synonym
- (Methylthio)acetaldehyde Synonym
- 2-(Methylsulfanyl)acetaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 90.15 g/mol | CAS Common Chemistry |
| 90.14699999999999 g/mol | RDKit | |
| 90.147 g/mol | RDKit | |
| 90.14 g/mol | chempirical lib | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0591 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 125-138 °C | CAS Common Chemistry |
| Canonical SMILES | O=CCSC | CAS Common Chemistry |
| InChI | InChI=1S/C3H6OS/c1-5-3-2-4/h2H,3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NCNSBFDGXBKAKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (Methylthio)acetaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.5483 | RDKit |
| Molar Refractivity | 24.44599999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 90.013935812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 90.15 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
