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Adamantyl Isothiocyanate
CAS: 4411-26-1 | C11H15NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4411-26-1
Molecular Formula:
C11H15NS
Molecular Mass:
193.32 g/mol
Names and Synonyms:
Adamantyl Isothiocyanate
Tricyclo[3.3.1.13,7]decane, 1-isothiocyanato-
Isothiocyanic acid, 1-adamantyl ester
1-Isothiocyanatotricyclo[3.3.1.13,7]decane
1-Adamantyl isothiocyanate
1-Isothiocyanatoadamantane
Adamantyl isothiocyanate
NSC 529585
Identifiers:
SMILES:
S=C=NC12CC3CC(CC(C3)C1)C2
InChI:
InChI=1S/C11H15NS/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2
Key Properties
Melting Point
166-169 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.32 g/mol | CAS Common Chemistry |
| 193.31499999999994 g/mol | RDKit | |
| 193.09252048 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 55.92900000000003 | RDKit |
