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Molecule
Methylthiomethyl Ethyl Ketone
CAS: 13678-58-5 · C5H10OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13678-58-5
- Molecular Formula
- C5H10OS
- Molecular Mass
- 118.20 g/mol
Identifiers
CAS Registry Number
13678-58-5
SMILES
CCC(=O)CSC
InChI Key
GOAGGJDTOMPTSA-UHFFFAOYSA-N
InChI
InChI=1S/C5H10OS/c1-3-5(6)4-7-2/h3-4H2,1-2H3
Names and Synonyms
- Methylthiomethyl Ethyl Ketone Common Name
- 2-Butanone, 1-(methylthio)- Synonym
- 1-(Methylthio)-2-butanone Synonym
- 1-Methylthio-2-butanone Synonym
- Methylthiomethyl ethyl ketone Synonym
- 1-(Methylsulfanyl)butan-2-one Synonym
- 1-Methylsulfanyl-butan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.20 g/mol | CAS Common Chemistry |
| 118.201 g/mol | RDKit | |
| 118.194 g/mol | chempirical lib | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9970 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(CSC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H10OS/c1-3-5(6)4-7-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GOAGGJDTOMPTSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methylthiomethyl ethyl ketone | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.3285 | RDKit |
| Molar Refractivity | 33.67999999999999 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 | 72-73 °C @ 16 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; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10OS.
