Showing Metabocard for 2-(methylsulfanyl)acetaldehyde (BASm0009707)
| Common Name | 2-(methylsulfanyl)acetaldehyde |
|---|---|
| Description | (Methylthio)acetaldehyde is a flavouring ingredien |
| Structure | |
| Molecular Formula | C3H6OS |
| Average Mass | 90.14400 |
| Monoisotopic Mass | 90.01394 |
| IUPAC Name | 2-(methylsulfanyl)acetaldehyde |
| Traditional Name | 2-(methylsulfanyl)acetaldehyde |
| CAS Registry Number | 23328-62-3 |
| SMILES | CSCC=O |
| InChI Identifier | InChI=1S/C3H6OS/c1-5-3-2-4/h2H,3H2,1H3 |
| InChI Key | NCNSBFDGXBKAKB-UHFFFAOYSA-N |
| CHEBI ID | CHEBI:141184 |
| HMDB ID | HMDB0031718 |
| State | Not Available |
| Water Solubility | 3.84e+01 g/l |
| logP | 0.89 |
| logS | -0.37 |
| pKa (Strongest Acidic) | 13.74 |
| pKa (Strongest Basic) | -7.19 |
| Hydrogen Acceptor Count | 1 |
| Hydrogen Donor Count | 0 |
| Polar Surface Area | 17.07 Ų |
| Rotatable Bond Count | 2 |
| Physiological Charge | 0 |
| Formal Charge | 0 |
| Refractivity | 24.20 m³·mol⁻¹ |
| Polarizability | 9.29 |