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Molecule
3-Mercapto-2-Butanone
CAS: 40789-98-8 · C4H8OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40789-98-8
- Molecular Formula
- C4H8OS
- Molecular Mass
- 104.17 g/mol
Identifiers
CAS Registry Number
40789-98-8
SMILES
CC(=O)C(C)S
InChI Key
XLMPYCGSRHSSSX-UHFFFAOYSA-N
InChI
InChI=1S/C4H8OS/c1-3(5)4(2)6/h4,6H,1-2H3
Names and Synonyms
- 3-Mercapto-2-Butanone Systematic Name
- 2-Butanone, 3-mercapto- Synonym
- 3-Mercapto-2-butanone Synonym
- 2-Mercapto-3-butanone Synonym
- 3-Sulfanylbutan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.17 g/mol | CAS Common Chemistry |
| 104.17399999999999 g/mol | RDKit | |
| 104.174 g/mol | RDKit | |
| 104.167 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C)C(S)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8OS/c1-3(5)4(2)6/h4,6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XLMPYCGSRHSSSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Mercapto-2-butanone | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.8936999999999999 | RDKit |
| 0.8937 | RDKit | |
| Molar Refractivity | 29.12899999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 104.029585876 g/mol | RDKit |
| Boiling Point | 39 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 104.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8OS.
