Back to Search
Butyl Methyl Sulfide
CAS: 628-29-5 | C5H12S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
628-29-5
Molecular Formula:
C5H12S
Molecular Mass:
104.22 g/mol
Names and Synonyms:
Butyl Methyl Sulfide
Butane, 1-(methylthio)-
Sulfide, butyl methyl
1-(Methylthio)butane
Methyl butyl sulfide
Butyl methyl sulfide
Butyl methyl thioether
2-Thiahexane
α-(Methylthio)butane
n-Butyl methyl sulfide
Methyl n-butyl sulfide
1-Methylsulfanylbutane
1-(Methylsulfanyl)butane
Identifiers:
SMILES:
CCCCSC
InChI:
InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3
Key Properties
Boiling Point
123.5 °C
CAS Common Chemistry
Melting Point
-97.8 °C
CAS Common Chemistry
Density
0.84 g/cm³
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 | 104.22 g/mol | CAS Common Chemistry |
| 104.21799999999999 g/mol | RDKit | |
| 104.065971384 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8427 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 123.5 °C | CAS Common Chemistry |
| Canonical SMILES | S(C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WCXXISMIJBRDQK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -97.8 °C | CAS Common Chemistry |
| Name | Butyl methyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.1494999999999997 | RDKit |
| Molar Refractivity | 33.28999999999999 | RDKit |
