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Molecule
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
Identifiers
CAS Registry Number
628-29-5
SMILES
CCCCSC
InChI Key
WCXXISMIJBRDQK-UHFFFAOYSA-N
InChI
InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3
Names and Synonyms
- Butyl Methyl Sulfide Synonym
- Butane, 1-(methylthio)- Synonym
- Sulfide, butyl methyl Synonym
- 1-(Methylthio)butane Synonym
- Methyl butyl sulfide Synonym
- Butyl methyl sulfide Synonym
- Butyl methyl thioether Synonym
- 2-Thiahexane Synonym
- α-(Methylthio)butane Synonym
- n-Butyl methyl sulfide Synonym
- Methyl n-butyl sulfide Synonym
- 1-Methylsulfanylbutane Synonym
- 1-(Methylsulfanyl)butane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.22 g/mol | CAS Common Chemistry |
| 104.21799999999999 g/mol | RDKit | |
| 104.218 g/mol | RDKit | |
| 104.211 g/mol | chempirical lib | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8427 g/cm3 @ 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 |
| 2.1495 | RDKit | |
| Molar Refractivity | 33.28999999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 104.065971384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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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Quick conversion
MW = 104.22 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12S.
