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4-(Methylthio)-2-Butanone
CAS: 34047-39-7 | C5H10OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34047-39-7
Molecular Formula:
C5H10OS
Molecular Weight:
118.201 g/mol
Names and Synonyms:
4-(Methylthio)-2-Butanone
2-Butanone, 4-(methylthio)-
4-(Methylthio)-2-butanone
4-Methylsulfanylbutan-2-one
Identifiers:
SMILES:
CSCCC(C)=O
InChI:
InChI=1S/C5H10OS/c1-5(6)3-4-7-2/h3-4H2,1-2H3
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 |
|---|---|---|
| cas-canonical-smile | O=C(C)CCSC None | Legacy Database |
| molecular_mass | 118.20 g/mol | Legacy Database |
| cas-boiling-point | 77-78 °C @ Press: 20 Torr None | Legacy Database |
| cas-inchi | InChI=1S/C5H10OS/c1-5(6)3-4-7-2/h3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DRGHCRKOWMAZAO-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-(Methylthio)-2-butanone None | Legacy Database |
| LogP | 1.3285 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.201 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.04523594 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 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 | 33.67999999999999 | RDKit |
