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Molecule
Dibenzo[B,F][1,4]Thiazepin-11(10H)-One
CAS: 3159-07-7 · C13H9NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3159-07-7
- Molecular Formula
- C13H9NOS
- Molecular Mass
- 227.29 g/mol
Identifiers
CAS Registry Number
3159-07-7
SMILES
OC1=Nc2ccccc2Sc2ccccc21
InChI Key
RTERDTBXBYNZIS-UHFFFAOYSA-N
InChI
InChI=1S/C13H9NOS/c15-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15)
Names and Synonyms
- Dibenzo[B,F][1,4]Thiazepin-11(10H)-One Systematic Name
- Dibenzo[b,f][1,4]thiazepin-11(10H)-one Synonym
- 10,11-Dihydro-11-oxodibenz[b,f][1,4]thiazepine Synonym
- NSC 653252 Synonym
- Dibenzo[b,f][1,4]thiazepine-11(10-H)-one Synonym
- 10,11-Dihydrodibenzo[b,f][1,4]thiazepin-11-one Synonym
- dibenzo[b,f][1,4]thiazepin-11(10H)-one Synonym
- 10,11-Dihydro-11-oxodibenzo[b,f][1,4]thiazepine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.29 g/mol | CAS Common Chemistry |
| 227.28799999999998 g/mol | RDKit | |
| 227.288 g/mol | RDKit | |
| 229.174 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC=2C=CC=CC2SC=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9NOS/c15-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=RTERDTBXBYNZIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 257-259 °C | CAS Common Chemistry |
| Name | Dibenzo[b,f][1,4]thiazepin-11(10H)-one | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 3.7875000000000023 | RDKit |
| 3.7875 | RDKit | |
| Molar Refractivity | 65.83280000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 227.040484908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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.
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MW = 227.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H9NOS.
