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S-Methyl 3-Methylbutanethioate
CAS: 23747-45-7 | C6H12OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23747-45-7
Molecular Formula:
C6H12OS
Molecular Weight:
132.22799999999998 g/mol
Names and Synonyms:
S-Methyl 3-Methylbutanethioate
S-Methyl 3-methylbutanethioate
Butyric acid, 3-methylthio-, S-methyl ester
Butanethioic acid, 3-methyl-, S-methyl ester
Identifiers:
SMILES:
CSC(=O)CC(C)C
InChI:
InChI=1S/C6H12OS/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
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 | 132.23 g/mol | Legacy Database |
| cas-boiling-point | 50 °C @ Press: 20 Torr None | Legacy Database |
| cas-canonical-smile | O=C(SC)CC(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12OS/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MPLWTJZAFOVXKP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | S-Methyl 3-methylbutanethioate None | Legacy Database |
| LogP | 1.9221 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.22799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.060886004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 | 37.977000000000004 | RDKit |
