Back to Search
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 Weight:
116.22900000000001 g/mol
Names and Synonyms:
Cyclohexanethiol
Cyclohexanethiol
Cyclohexyl mercaptan
Cyclohexylthiol
Mercaptocyclohexane
NSC 59723
Identifiers:
SMILES:
SC1CCCCC1
InChI:
InChI=1S/C6H12S/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
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 | 116.22900000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.065971384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.2489 | RDKit |
| molecular_mass | 116.23 g/mol | Legacy Database |
| density | 0.98 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Cyclohexanethiol None | Legacy Database |
| cas-boiling-point | 158.9 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | SC1CCCCC1 None | Legacy Database |
| cas-density | 0.9782 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12S/c7-6-4-2-1-3-5-6/h6-7H,1-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=CMKBCTPCXZNQKX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -118 °C None | Legacy Database |
| cas-name | Cyclohexanethiol None | Legacy Database |
| wikipedia-name | Cyclohexanethiol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.858999999999995 | RDKit |
