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Phenoxathiin
CAS: 262-20-4 | C12H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
262-20-4
Molecular Formula:
C12H8OS
Molecular Mass:
200.26 g/mol
Names and Synonyms:
Phenoxathiin
Phenoxathiin
Dibenzothioxin
Phenothioxin
Phenoxthin
Phenoxathiane
NSC 464
RJC 03297
Identifiers:
SMILES:
c1ccc2c(c1)Oc1ccccc1S2
InChI:
InChI=1S/C12H8OS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8H
Key Properties
Boiling Point
120-121 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
57.5-58 °C
CAS Common Chemistry
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 | 200.26 g/mol | CAS Common Chemistry |
| 200.262 g/mol | RDKit | |
| 200.029585876 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenoxathiin | CAS Common Chemistry |
| Boiling Point | 120-121 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O1C=2C=CC=CC2SC=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8OS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=GJSGGHOYGKMUPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57.5-58 °C | CAS Common Chemistry |
| Name | Phenoxathiin | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.943500000000001 | RDKit |
| Molar Refractivity | 57.081000000000024 | RDKit |
