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Molecule
Cyclohexanethiol
CAS: 1569-69-3 · C6H12S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1569-69-3
- Molecular Formula
- C6H12S
- Molecular Mass
- 116.23 g/mol
Identifiers
CAS Registry Number
1569-69-3
SMILES
SC1CCCCC1
InChI Key
CMKBCTPCXZNQKX-UHFFFAOYSA-N
InChI
InChI=1S/C6H12S/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
Names and Synonyms
- Cyclohexanethiol Synonym
- Cyclohexanethiol Synonym
- Cyclohexyl mercaptan Synonym
- Cyclohexylthiol Synonym
- Mercaptocyclohexane Synonym
- NSC 59723 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.23 g/mol | CAS Common Chemistry |
| 116.22900000000001 g/mol | RDKit | |
| 116.229 g/mol | RDKit | |
| 116.222 g/mol | chempirical lib | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9782 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclohexanethiol | CAS Common Chemistry |
| Canonical SMILES | SC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H12S/c7-6-4-2-1-3-5-6/h6-7H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CMKBCTPCXZNQKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -118 °C | CAS Common Chemistry |
| Name | Cyclohexanethiol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.2489 | RDKit |
| Molar Refractivity | 35.858999999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 116.065971384 g/mol | RDKit |
| Boiling Point | 158.9 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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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MW = 116.23 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12S.
