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3-Mercapto-2-Methylpentan-1-Ol
CAS: 227456-27-1 | C6H14OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
227456-27-1
Molecular Formula:
C6H14OS
Molecular Weight:
134.244 g/mol
Names and Synonyms:
3-Mercapto-2-Methylpentan-1-Ol
3-Mercapto-2-methyl pentanol
2-Methyl-3-sulfanyl-pentan-1-ol
3-Sulfanyl-2-methylpentan-1-ol
3-Mercapto-2-methylpentan-1-ol
3-Mercapto-2-methyl-1-pentanol
1-Pentanol, 3-mercapto-2-methyl-
Identifiers:
SMILES:
CCC(S)C(C)CO
InChI:
InChI=1S/C6H14OS/c1-3-6(8)5(2)4-7/h5-8H,3-4H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.244 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.076536068 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.3232 | RDKit |
| molecular_mass | 134.24 g/mol | Legacy Database |
| cas-canonical-smile | OCC(C)C(S)CC None | Legacy Database |
| cas-inchi | InChI=1S/C6H14OS/c1-3-6(8)5(2)4-7/h5-8H,3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HABNNYNSJFKZFE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Mercapto-2-methylpentan-1-ol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.314800000000005 | RDKit |
