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Molecule
1-Dodecanethiol
CAS: 112-55-0 · C12H26S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 112-55-0
- Molecular Formula
- C12H26S
- Molecular Mass
- 202.41 g/mol
Identifiers
CAS Registry Number
112-55-0
SMILES
CCCCCCCCCCCCS
InChI Key
WNAHIZMDSQCWRP-UHFFFAOYSA-N
InChI
InChI=1S/C12H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
Names and Synonyms
- 1-Dodecanethiol Systematic Name
- 1-Dodecanethiol Synonym
- Dodecyl mercaptan Synonym
- Lauryl mercaptan Synonym
- n-Lauryl mercaptan Synonym
- n-Dodecanethiol Synonym
- n-Dodecyl mercaptan Synonym
- 1-Mercaptododecane Synonym
- 1-Dodecyl mercaptan Synonym
- n-Dodecylthiol Synonym
- NSC 814 Synonym
- 1-Dodecylthiol Synonym
- Thiokalcol 20 Synonym
- NDM Synonym
- n-Dodecyl thiolate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.41 g/mol | CAS Common Chemistry |
| 202.40699999999998 g/mol | RDKit | |
| 202.407 g/mol | RDKit | |
| 202.4 g/mol | chempirical lib | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8450 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | SCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WNAHIZMDSQCWRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -7 °C | CAS Common Chemistry |
| Name | 1-Dodecanethiol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.837100000000006 | RDKit |
| 4.8371 | RDKit | |
| Molar Refractivity | 65.69700000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 202.175521832 g/mol | RDKit |
| Boiling Point | 142-145 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 202.41 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
