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2-Isothiocyanato-1,3-Bis(1-Methylethyl)-5-Phenoxybenzene
CAS: 80058-93-1 | C19H21NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80058-93-1
Molecular Formula:
C19H21NOS
Molecular Mass:
311.45 g/mol
Names and Synonyms:
2-Isothiocyanato-1,3-Bis(1-Methylethyl)-5-Phenoxybenzene
Benzene, 2-isothiocyanato-1,3-bis(1-methylethyl)-5-phenoxy-
2-Isothiocyanato-1,3-bis(1-methylethyl)-5-phenoxybenzene
1,3-Diisopropyl-2-isothiocyanato-5-phenoxybenzene
Identifiers:
SMILES:
CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1N=C=S
InChI:
InChI=1S/C19H21NOS/c1-13(2)17-10-16(21-15-8-6-5-7-9-15)11-18(14(3)4)19(17)20-12-22/h5-11,13-14H,1-4H3
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 | 311.45 g/mol | CAS Common Chemistry |
| 311.13438529200005 g/mol | RDKit | |
| Canonical SMILES | S=C=NC=1C(=CC(OC=2C=CC=CC2)=CC1C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H21NOS/c1-13(2)17-10-16(21-15-8-6-5-7-9-15)11-18(14(3)4)19(17)20-12-22/h5-11,13-14H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZZNJNNXQRSAGSP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Isothiocyanato-1,3-bis(1-methylethyl)-5-phenoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 21.59 Ų | RDKit |
| LogP | 6.460000000000004 | RDKit |
| Molar Refractivity | 95.82200000000005 | RDKit |
