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3-Mercapto-2-Butanone
CAS: 40789-98-8 | C4H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40789-98-8
Molecular Formula:
C4H8OS
Molecular Weight:
104.17399999999999 g/mol
Names and Synonyms:
3-Mercapto-2-Butanone
3-Sulfanylbutan-2-one
2-Mercapto-3-butanone
3-Mercapto-2-butanone
2-Butanone, 3-mercapto-
Identifiers:
SMILES:
CC(=O)C(C)S
InChI:
InChI=1S/C4H8OS/c1-3(5)4(2)6/h4,6H,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 |
|---|---|---|
| molecular_mass | 104.17 g/mol | Legacy Database |
| cas-boiling-point | 39 °C @ Press: 8 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C)C(S)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8OS/c1-3(5)4(2)6/h4,6H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XLMPYCGSRHSSSX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Mercapto-2-butanone None | Legacy Database |
| LogP | 0.8936999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 104.17399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.029585876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 29.12899999999999 | RDKit |
