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Molecule
1-Hexanethiol
CAS: 111-31-9 · C6H14S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-31-9
- Molecular Formula
- C6H14S
- Molecular Mass
- 118.24 g/mol
Identifiers
CAS Registry Number
111-31-9
SMILES
CCCCCCS
InChI Key
PMBXCGGQNSVESQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
Names and Synonyms
- 1-Hexanethiol Synonym
- 1-Hexanethiol Synonym
- Hexanethiol Synonym
- Hexyl mercaptan Synonym
- Hexan-1-thiol Synonym
- n-Hexyl mercaptan Synonym
- n-Hexylthiol Synonym
- Hexylthiol Synonym
- n-Hexanethiol Synonym
- 1-Hexyl mercaptan Synonym
- 1-Mercaptohexane Synonym
- 1-Hexylthiol Synonym
- NSC 99106 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.24 g/mol | CAS Common Chemistry |
| 118.24499999999999 g/mol | RDKit | |
| 118.245 g/mol | RDKit | |
| 118.238 g/mol | chempirical lib | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8367 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 151 °C | CAS Common Chemistry |
| Canonical SMILES | SCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PMBXCGGQNSVESQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -81 °C | CAS Common Chemistry |
| Name | 1-Hexanethiol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.4965000000000015 | RDKit |
| 2.4965 | RDKit | |
| Molar Refractivity | 37.995000000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 118.08162144799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 118.24 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14S.
