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Molecule
3-Mercapto-2-Methylpentan-1-Ol
CAS: 227456-27-1 · C6H14OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 227456-27-1
- Molecular Formula
- C6H14OS
- Molecular Mass
- 134.24 g/mol
Identifiers
CAS Registry Number
227456-27-1
SMILES
CCC(S)C(C)CO
InChI Key
HABNNYNSJFKZFE-UHFFFAOYSA-N
InChI
InChI=1S/C6H14OS/c1-3-6(8)5(2)4-7/h5-8H,3-4H2,1-2H3
Names and Synonyms
- 3-Mercapto-2-Methylpentan-1-Ol Systematic Name
- 1-Pentanol, 3-mercapto-2-methyl- Synonym
- 3-Mercapto-2-methyl-1-pentanol Synonym
- 3-Mercapto-2-methylpentan-1-ol Synonym
- 3-Sulfanyl-2-methylpentan-1-ol Synonym
- 2-Methyl-3-sulfanyl-pentan-1-ol Synonym
- 3-Mercapto-2-methyl pentanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.24 g/mol | CAS Common Chemistry |
| 134.244 g/mol | RDKit | |
| 134.237 g/mol | chempirical lib | |
| Canonical SMILES | OCC(C)C(S)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H14OS/c1-3-6(8)5(2)4-7/h5-8H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HABNNYNSJFKZFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Mercapto-2-methylpentan-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.3232 | RDKit |
| Molar Refractivity | 39.314800000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 134.076536068 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 = 134.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14OS.
