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Dibenzo[B,F][1,4]Thiazepin-11(10H)-One
CAS: 3159-07-7 | C13H9NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3159-07-7
Molecular Formula:
C13H9NOS
Molecular Mass:
227.29 g/mol
Names and Synonyms:
Dibenzo[B,F][1,4]Thiazepin-11(10H)-One
Dibenzo[b,f][1,4]thiazepin-11(10H)-one
10,11-Dihydro-11-oxodibenz[b,f][1,4]thiazepine
NSC 653252
Dibenzo[b,f][1,4]thiazepine-11(10-H)-one
10,11-Dihydrodibenzo[b,f][1,4]thiazepin-11-one
dibenzo[b,f][1,4]thiazepin-11(10H)-one
10,11-Dihydro-11-oxodibenzo[b,f][1,4]thiazepine
Identifiers:
SMILES:
OC1=Nc2ccccc2Sc2ccccc21
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)
Key Properties
Melting Point
257-259 °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 | 227.29 g/mol | CAS Common Chemistry |
| 227.28799999999998 g/mol | RDKit | |
| 227.040484908 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 65.83280000000002 | RDKit |
