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Molecule
3-Dibenzothiophenamine
CAS: 25288-76-0 · C12H9NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 25288-76-0
- Molecular Formula
- C12H9NS
- Molecular Mass
- 199.28 g/mol
Identifiers
CAS Registry Number
25288-76-0
SMILES
Nc1ccc2c(c1)sc1ccccc12
InChI Key
HSIYJKUTMUOWPE-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NS/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7H,13H2
Names and Synonyms
- 3-Dibenzothiophenamine Systematic Name
- 3-Dibenzothiophenamine Synonym
- 3-Aminodibenzothiophene Synonym
- NSC 170579 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.28 g/mol | CAS Common Chemistry |
| 199.27800000000002 g/mol | RDKit | |
| 199.278 g/mol | RDKit | |
| 201.164 g/mol | chempirical lib | |
| Canonical SMILES | S1C=2C=CC=CC2C=3C=CC(N)=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NS/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HSIYJKUTMUOWPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121.5-122 °C | CAS Common Chemistry |
| Name | 3-Dibenzothiophenamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 3.636700000000001 | RDKit |
| 3.6367 | RDKit | |
| Molar Refractivity | 63.74340000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 199.045570288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 199.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9NS.
