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Molecule
3-Mercapto-2-Pentanone
CAS: 67633-97-0 · C5H10OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 67633-97-0
- Molecular Formula
- C5H10OS
- Molecular Mass
- 118.20 g/mol
Identifiers
CAS Registry Number
67633-97-0
SMILES
CCC(S)C(C)=O
InChI Key
SZECUQRKLXRGSJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H10OS/c1-3-5(7)4(2)6/h5,7H,3H2,1-2H3
Names and Synonyms
- 3-Mercapto-2-Pentanone Synonym
- 2-Pentanone, 3-mercapto- Synonym
- 3-Mercapto-2-pentanone Synonym
- 3-Sulfanylpentan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.20 g/mol | CAS Common Chemistry |
| 118.20099999999998 g/mol | RDKit | |
| 118.201 g/mol | RDKit | |
| 118.194 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C)C(S)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H10OS/c1-3-5(7)4(2)6/h5,7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SZECUQRKLXRGSJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Mercapto-2-pentanone | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.2838 | RDKit |
| Molar Refractivity | 33.745999999999995 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 | 61-62 °C @ 19 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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10OS.
