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2-Isothiocyanato-1,3-Bis(1-Methylethyl)Benzene
CAS: 25343-70-8 | C13H17NS
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
25343-70-8
Molecular Formula:
C13H17NS
Molecular Mass:
219.35 g/mol
Names and Synonyms:
2-Isothiocyanato-1,3-Bis(1-Methylethyl)Benzene
Benzene, 2-isothiocyanato-1,3-bis(1-methylethyl)-
Isothiocyanic acid, 2,6-diisopropylphenyl ester
2-Isothiocyanato-1,3-bis(1-methylethyl)benzene
2,6-Diisopropylphenyl isothiocyanate
1,3-Diisopropyl-2-isothiocyanatobenzene
2-Isothiocyanato-1,3-bis(propan-2-yl)benzene
2-Isothiocyanato-1,3-di(propan-2-yl)benzene
Identifiers:
SMILES:
CC(C)c1cccc(C(C)C)c1N=C=S
InChI:
InChI=1S/C13H17NS/c1-9(2)11-6-5-7-12(10(3)4)13(11)14-8-15/h5-7,9-10H,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 | 219.35 g/mol | CAS Common Chemistry |
| 219.35299999999995 g/mol | RDKit | |
| 219.108170544 g/mol | RDKit | |
| 219.353 g/mol | RDKit | |
| 219.346 g/mol | chempirical lib | |
| Canonical SMILES | S=C=NC=1C(=CC=CC1C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NS/c1-9(2)11-6-5-7-12(10(3)4)13(11)14-8-15/h5-7,9-10H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HZGOUCYIYIFQHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Isothiocyanato-1,3-bis(1-methylethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| 44.36 Ų | chempirical lib | |
| LogP | 4.6677000000000035 | RDKit |
| 4.6677 | RDKit | |
| 3.69 | chempirical lib | |
| Molar Refractivity | 69.30600000000003 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib |
