Back to Search
Molecule
2-Methyl-1-Butanethiol
CAS: 1878-18-8 · C5H12S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1878-18-8
- Molecular Formula
- C5H12S
- Molecular Mass
- 104.22 g/mol
Identifiers
CAS Registry Number
1878-18-8
SMILES
CCC(C)CS
InChI Key
WGQKBCSACFQGQY-UHFFFAOYSA-N
InChI
InChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
Names and Synonyms
- 2-Methyl-1-Butanethiol Systematic Name
- 1-Butanethiol, 2-methyl- Synonym
- 2-Methyl-1-butanethiol Synonym
- 1-Mercapto-2-methylbutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.22 g/mol | CAS Common Chemistry |
| 104.218 g/mol | RDKit | |
| 104.211 g/mol | chempirical lib | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.836 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 116.5 °C | CAS Common Chemistry |
| Canonical SMILES | SCC(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WGQKBCSACFQGQY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-1-butanethiol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.9623000000000004 | RDKit |
| 1.9623 | RDKit | |
| Molar Refractivity | 33.307999999999986 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
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
Convert
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.
