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Molecule
Dibenzothiophene
CAS: 132-65-0 · C12H8S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 132-65-0
- Molecular Formula
- C12H8S
- Molecular Mass
- 184.26 g/mol
Identifiers
CAS Registry Number
132-65-0
SMILES
c1ccc2c(c1)sc1ccccc12
InChI Key
IYYZUPMFVPLQIF-UHFFFAOYSA-N
InChI
InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
Names and Synonyms
- Dibenzothiophene Common Name
- Dibenzothiophene Synonym
- 2,2′-Biphenylylene sulfide Synonym
- Diphenylene sulfide Synonym
- 9-Thiafluorene Synonym
- [1,1′-Biphenyl]-2,2′-diyl sulfide Synonym
- Dibenzo[b,d]thiophene Synonym
- DBT Synonym
- NSC 2843 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.26 g/mol | CAS Common Chemistry |
| 184.263 g/mol | RDKit | |
| 186.149 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dibenzothiophene | CAS Common Chemistry |
| Boiling Point | 332.5 °C | CAS Common Chemistry |
| Canonical SMILES | S1C=2C=CC=CC2C=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=IYYZUPMFVPLQIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97 °C | CAS Common Chemistry |
| Name | Dibenzothiophene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.054500000000002 | RDKit |
| 4.0545 | RDKit | |
| Molar Refractivity | 59.33100000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 184.034671256 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 = 184.26 g/mol. Edit any field — others recompute live.
