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Molecule
3-(Methylthio)Butanal
CAS: 16630-52-7 · C5H10OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16630-52-7
- Molecular Formula
- C5H10OS
- Molecular Mass
- 118.20 g/mol
Identifiers
CAS Registry Number
16630-52-7
SMILES
CSC(C)CC=O
InChI Key
NCBDFIPMWRKPDU-UHFFFAOYSA-N
InChI
InChI=1S/C5H10OS/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3
Names and Synonyms
- 3-(Methylthio)Butanal Systematic Name
- Butanal, 3-(methylthio)- Synonym
- Butyraldehyde, 3-(methylthio)- Synonym
- 3-(Methylthio)butanal Synonym
- β-(Methylthio)butyraldehyde Synonym
- 3-(Methylthio)butyraldehyde Synonym
- 3-Methylsulfanylbutyraldehyde Synonym
- 3-Methylsulfanylbutanal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.20 g/mol | CAS Common Chemistry |
| 118.201 g/mol | RDKit | |
| 118.194 g/mol | chempirical lib | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.997 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=CCC(SC)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10OS/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NCBDFIPMWRKPDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Methylthio)butanal | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.3269 | RDKit |
| Molar Refractivity | 33.657999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 118.04523594 g/mol | RDKit |
| Boiling Point | 40 °C @ 2.5 Torr | CAS Common Chemistry |
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 = 118.20 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10OS.
