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Molecule
3-Methyl-2-Butanethiol
CAS: 2084-18-6 · C5H12S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2084-18-6
- Molecular Formula
- C5H12S
- Molecular Mass
- 104.22 g/mol
Identifiers
CAS Registry Number
2084-18-6
SMILES
CC(C)C(C)S
InChI Key
BFLXFRNPNMTTAA-UHFFFAOYSA-N
InChI
InChI=1S/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3
Names and Synonyms
- 3-Methyl-2-Butanethiol Synonym
- 2-Butanethiol, 3-methyl- Synonym
- 3-Methyl-2-butanethiol 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 | |
| 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.9606999999999997 | RDKit |
| 1.9607 | RDKit | |
| Molar Refractivity | 33.28599999999999 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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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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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MW = 104.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12S.
