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Molecule
2-Isothiocyanato-1,3-Bis(1-Methylethyl)-5-Phenoxybenzene
CAS: 80058-93-1 · C19H21NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80058-93-1
- Molecular Formula
- C19H21NOS
- Molecular Mass
- 311.45 g/mol
Identifiers
CAS Registry Number
80058-93-1
SMILES
CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1N=C=S
InChI Key
ZZNJNNXQRSAGSP-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Isothiocyanato-1,3-Bis(1-Methylethyl)-5-Phenoxybenzene Synonym
- Benzene, 2-isothiocyanato-1,3-bis(1-methylethyl)-5-phenoxy- Synonym
- 2-Isothiocyanato-1,3-bis(1-methylethyl)-5-phenoxybenzene Synonym
- 1,3-Diisopropyl-2-isothiocyanato-5-phenoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.45 g/mol | CAS Common Chemistry |
| 311.443 g/mol | chempirical lib | |
| 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 |
| 6.46 | RDKit | |
| Molar Refractivity | 95.82200000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 311.13438529200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 311.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H21NOS.
