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Molecule
4,5-Diphenyl-2(3H)-Oxazolethione
CAS: 6670-13-9 · C15H11NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6670-13-9
- Molecular Formula
- C15H11NOS
- Molecular Mass
- 253.33 g/mol
Identifiers
CAS Registry Number
6670-13-9
SMILES
Sc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChI Key
NYQSTRUSYDZNHC-UHFFFAOYSA-N
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)
Names and Synonyms
- 4,5-Diphenyl-2(3H)-Oxazolethione Synonym
- 2(3H)-Oxazolethione, 4,5-diphenyl- Synonym
- 4-Oxazoline-2-thione, 4,5-diphenyl- Synonym
- 4,5-Diphenyl-2(3H)-oxazolethione Synonym
- 4,5-Diphenyl-Δ4-oxazoline-2-thione Synonym
- 4,5-Diphenyl-4-oxazoline-2-thione Synonym
- 4,5-Diphenyl-2-mercaptooxazole Synonym
- 4,5-Diphenyl-1,3-isoxazole-2-thiol Synonym
- 2-Mercapto-4,5-diphenyloxazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.33 g/mol | CAS Common Chemistry |
| 253.326 g/mol | RDKit | |
| 254.204 g/mol | chempirical lib | |
| 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 |
| 4.2973 | RDKit | |
| Molar Refractivity | 74.62700000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 253.056134972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 253.33 g/mol. Edit any field — others recompute live.
