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Molecule
Adamantyl Isothiocyanate
CAS: 4411-26-1 · C11H15NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4411-26-1
- Molecular Formula
- C11H15NS
- Molecular Mass
- 193.32 g/mol
Identifiers
CAS Registry Number
4411-26-1
SMILES
S=C=NC12CC3CC(CC(C3)C1)C2
InChI Key
YPKFLUARLJRPQM-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NS/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2
Names and Synonyms
- Adamantyl Isothiocyanate Synonym
- Tricyclo[3.3.1.13,7]decane, 1-isothiocyanato- Synonym
- Isothiocyanic acid, 1-adamantyl ester Synonym
- 1-Isothiocyanatotricyclo[3.3.1.13,7]decane Synonym
- 1-Adamantyl isothiocyanate Synonym
- 1-Isothiocyanatoadamantane Synonym
- Adamantyl isothiocyanate Synonym
- NSC 529585 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.32 g/mol | CAS Common Chemistry |
| 193.31499999999994 g/mol | RDKit | |
| 193.315 g/mol | RDKit | |
| 193.308 g/mol | chempirical lib | |
| Canonical SMILES | S=C=NC12CC3CC(CC(C3)C1)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NS/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YPKFLUARLJRPQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166-169 °C | CAS Common Chemistry |
| Name | Adamantyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.0580000000000016 | RDKit |
| 3.058 | RDKit | |
| Molar Refractivity | 55.92900000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 193.09252048 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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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MW = 193.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15NS.
