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1-(Methylthio)-2-Propanone
CAS: 14109-72-9 | C4H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14109-72-9
Molecular Formula:
C4H8OS
Molecular Mass:
104.17 g/mol
Names and Synonyms:
1-(Methylthio)-2-Propanone
2-Propanone, 1-(methylthio)-
2-Propanone, (methylthio)-
1-(Methylthio)-2-propanone
(Methylthio)acetone
α-(Methylthio)propanone
2-Thia-4-pentanone
α-(Methylthio)acetone
Acetonyl methyl sulfide
1-Methylsulfanylpropan-2-one
1-(Methylsulfanyl)acetone
Identifiers:
SMILES:
CSCC(C)=O
InChI:
InChI=1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3
Key Properties
Boiling Point
152.5-153 °C @ Press: 760 Torr
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.17 g/mol | CAS Common Chemistry |
| 104.17399999999999 g/mol | RDKit | |
| 104.029585876 g/mol | RDKit | |
| Boiling Point | 152.5-153 °C @ Press: 760 Torr | CAS Common Chemistry |
| 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 | RDKit |
