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Molecule
Cyclohexyl Isothiocyanate
CAS: 1122-82-3 · C7H11NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1122-82-3
- Molecular Formula
- C7H11NS
- Molecular Mass
- 141.24 g/mol
Identifiers
CAS Registry Number
1122-82-3
SMILES
S=C=NC1CCCCC1
InChI Key
MZSJGCPBOVTKHR-UHFFFAOYSA-N
InChI
InChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2
Names and Synonyms
- Cyclohexyl Isothiocyanate Synonym
- Cyclohexane, isothiocyanato- Synonym
- Isothiocyanic acid, cyclohexyl ester Synonym
- Isothiocyanatocyclohexane Synonym
- Cyclohexyl isothiocyanate Synonym
- NSC 60129 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.24 g/mol | CAS Common Chemistry |
| 141.239 g/mol | RDKit | |
| 141.232 g/mol | chempirical lib | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0339 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 220 °C | CAS Common Chemistry |
| Canonical SMILES | S=C=NC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MZSJGCPBOVTKHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85 °C | CAS Common Chemistry |
| Name | Cyclohexyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 2.421900000000001 | RDKit |
| 2.4219 | RDKit | |
| 2.43 | chempirical lib | |
| Molar Refractivity | 41.899000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 141.061220352 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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MW = 141.24 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11NS.
