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Dibenzo[B,E]Thiepin-11(6H)-One
CAS: 1531-77-7 | C14H10OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1531-77-7
Molecular Formula:
C14H10OS
Molecular Mass:
226.30 g/mol
Names and Synonyms:
Dibenzo[B,E]Thiepin-11(6H)-One
Dibenzo[b,e]thiepin-11(6H)-one
Homothioxanthone
6,11-Dihydro-11-oxodibenzo[b,e]thiepin
6,11-Dihydrodibenzo[b,e]thiepin-11-one
6,11-Dihydrodibenz[b,e]thiepin-11-one
Identifiers:
SMILES:
O=C1c2ccccc2CSc2ccccc21
InChI:
InChI=1S/C14H10OS/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8H,9H2
Key Properties
Boiling Point
162-165 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
80-87 °C @ Solvent: Diethyl ether, Ligroine
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 | 226.30 g/mol | CAS Common Chemistry |
| 226.29999999999998 g/mol | RDKit | |
| 226.04523594 g/mol | RDKit | |
| Boiling Point | 162-165 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2SCC=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10OS/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JGJDEWXZEIHBNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-87 °C @ Solvent: Diethyl ether, Ligroine | CAS Common Chemistry |
| Name | Dibenzo[b,e]thiepin-11(6H)-one | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.5233000000000017 | RDKit |
| Molar Refractivity | 65.87750000000003 | RDKit |
