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3-Methyl-2-Butanethiol
CAS: 2084-18-6 | C5H12S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2084-18-6
Molecular Formula:
C5H12S
Molecular Mass:
104.22 g/mol
Names and Synonyms:
3-Methyl-2-Butanethiol
2-Butanethiol, 3-methyl-
3-Methyl-2-butanethiol
Identifiers:
SMILES:
CC(C)C(C)S
InChI:
InChI=1S/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3
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 |
| 104.218 g/mol | RDKit | |
| 104.065971384 g/mol | RDKit | |
| 104.211 g/mol | chempirical lib | |
| Canonical SMILES | SC(C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BFLXFRNPNMTTAA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl-2-butanethiol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 0 | chempirical lib | |
| Hydrogen Bond Donors | 1 | RDKit |
| 0 | chempirical lib | |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| 25.3 Ų | chempirical lib | |
| LogP | 1.9606999999999997 | RDKit |
| 1.9607 | RDKit | |
| 2.8 | chempirical lib | |
| Molar Refractivity | 33.28599999999999 | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
Related Molecules
Other compounds with formula C5H12S
