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Molecule
1-(Methylthio)-2-Propanone
CAS: 14109-72-9 · C4H8OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14109-72-9
- Molecular Formula
- C4H8OS
- Molecular Mass
- 104.17 g/mol
Identifiers
CAS Registry Number
14109-72-9
SMILES
CSCC(C)=O
InChI Key
UKFADLGENFFWHR-UHFFFAOYSA-N
InChI
InChI=1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3
Names and Synonyms
- 1-(Methylthio)-2-Propanone Synonym
- 2-Propanone, 1-(methylthio)- Synonym
- 2-Propanone, (methylthio)- Synonym
- 1-(Methylthio)-2-propanone Synonym
- (Methylthio)acetone Synonym
- α-(Methylthio)propanone Synonym
- 2-Thia-4-pentanone Synonym
- α-(Methylthio)acetone Synonym
- Acetonyl methyl sulfide Synonym
- 1-Methylsulfanylpropan-2-one Synonym
- 1-(Methylsulfanyl)acetone 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)CSC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UKFADLGENFFWHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Methylthio)-2-propanone | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.9384 | RDKit |
| Molar Refractivity | 29.062999999999988 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 | 152.5-153 °C @ 760 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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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
