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Molecule
1-Decanethiol
CAS: 143-10-2 · C10H22S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 143-10-2
- Molecular Formula
- C10H22S
- Molecular Mass
- 174.35 g/mol
Identifiers
CAS Registry Number
143-10-2
SMILES
CCCCCCCCCCS
InChI Key
VTXVGVNLYGSIAR-UHFFFAOYSA-N
InChI
InChI=1S/C10H22S/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3
Names and Synonyms
- 1-Decanethiol Systematic Name
- 1-Decanethiol Synonym
- Decanethiol Synonym
- Decyl mercaptan Synonym
- 1-Mercaptodecane Synonym
- 1-Decylthiol Synonym
- n-Decanethiol Synonym
- NSC 850 Synonym
- n-Decylthiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.35 g/mol | CAS Common Chemistry |
| 174.353 g/mol | RDKit | |
| 174.346 g/mol | chempirical lib | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.84 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 241 °C | CAS Common Chemistry |
| Canonical SMILES | SCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H22S/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VTXVGVNLYGSIAR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -26 °C | CAS Common Chemistry |
| Name | 1-Decanethiol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.056900000000004 | RDKit |
| 4.0569 | RDKit | |
| Molar Refractivity | 56.46300000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 174.144221704 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
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Quick conversion
MW = 174.35 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
