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4,5-Diphenyl-2(3H)-Oxazolethione
CAS: 6670-13-9 | C15H11NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6670-13-9
Molecular Formula:
C15H11NOS
Molecular Mass:
253.33 g/mol
Names and Synonyms:
4,5-Diphenyl-2(3H)-Oxazolethione
2(3H)-Oxazolethione, 4,5-diphenyl-
4-Oxazoline-2-thione, 4,5-diphenyl-
4,5-Diphenyl-2(3H)-oxazolethione
4,5-Diphenyl-Δ4-oxazoline-2-thione
4,5-Diphenyl-4-oxazoline-2-thione
4,5-Diphenyl-2-mercaptooxazole
4,5-Diphenyl-1,3-isoxazole-2-thiol
2-Mercapto-4,5-diphenyloxazole
Identifiers:
SMILES:
Sc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChI:
InChI=1S/C15H11NOS/c18-15-16-13(11-7-3-1-4-8-11)14(17-15)12-9-5-2-6-10-12/h1-10H,(H,16,18)
Key Properties
Melting Point
260 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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5
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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 | 253.33 g/mol | CAS Common Chemistry |
| 253.326 g/mol | RDKit | |
| 253.056134972 g/mol | RDKit | |
| Canonical SMILES | S=C1OC(C=2C=CC=CC2)=C(N1)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H11NOS/c18-15-16-13(11-7-3-1-4-8-11)14(17-15)12-9-5-2-6-10-12/h1-10H,(H,16,18) | CAS Common Chemistry |
| InChI Key | InChIKey=NYQSTRUSYDZNHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260 °C | CAS Common Chemistry |
| Name | 4,5-Diphenyl-2(3H)-oxazolethione | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 26.03 Ų | RDKit |
| LogP | 4.297300000000002 | RDKit |
| Molar Refractivity | 74.62700000000002 | RDKit |
