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Molecule
Dibenzo[B,E]Thiepin-11(6H)-One
CAS: 1531-77-7 · C14H10OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1531-77-7
- Molecular Formula
- C14H10OS
- Molecular Mass
- 226.30 g/mol
Identifiers
CAS Registry Number
1531-77-7
SMILES
O=C1c2ccccc2CSc2ccccc21
InChI Key
JGJDEWXZEIHBNW-UHFFFAOYSA-N
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
Names and Synonyms
- Dibenzo[B,E]Thiepin-11(6H)-One Synonym
- Dibenzo[b,e]thiepin-11(6H)-one Synonym
- Homothioxanthone Synonym
- 6,11-Dihydro-11-oxodibenzo[b,e]thiepin Synonym
- 6,11-Dihydrodibenzo[b,e]thiepin-11-one Synonym
- 6,11-Dihydrodibenz[b,e]thiepin-11-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.30 g/mol | CAS Common Chemistry |
| 226.29999999999998 g/mol | RDKit | |
| 226.3 g/mol | RDKit | |
| 228.186 g/mol | chempirical lib | |
| 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 |
| 3.5233 | RDKit | |
| Molar Refractivity | 65.87750000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| Exact Mass | 226.04523594 g/mol | RDKit |
| Boiling Point | 162-165 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 226.30 g/mol. Edit any field — others recompute live.
