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Molecule
4,6-Dimethyldibenzothiophene
CAS: 1207-12-1 · C14H12S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1207-12-1
- Molecular Formula
- C14H12S
- Molecular Mass
- 212.32 g/mol
Identifiers
CAS Registry Number
1207-12-1
SMILES
Cc1cccc2c1sc1c(C)cccc12
InChI Key
MYAQZIAVOLKEGW-UHFFFAOYSA-N
InChI
InChI=1S/C14H12S/c1-9-5-3-7-11-12-8-4-6-10(2)14(12)15-13(9)11/h3-8H,1-2H3
Names and Synonyms
- 4,6-Dimethyldibenzothiophene Synonym
- Dibenzothiophene, 4,6-dimethyl- Synonym
- 4,6-Dimethyldibenzothiophene Synonym
- 4,6-DMDBT Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.32 g/mol | CAS Common Chemistry |
| 212.317 g/mol | RDKit | |
| 214.203 g/mol | chempirical lib | |
| Boiling Point | 340 °C (approx) | CAS Common Chemistry |
| Canonical SMILES | S1C2=C(C=CC=C2C)C3=CC=CC(=C13)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H12S/c1-9-5-3-7-11-12-8-4-6-10(2)14(12)15-13(9)11/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MYAQZIAVOLKEGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153-157 °C | CAS Common Chemistry |
| Name | 4,6-Dimethyldibenzothiophene | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 4.671340000000003 | RDKit |
| 4.6713 | RDKit | |
| Molar Refractivity | 68.80500000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 212.065971384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 212.32 g/mol. Edit any field — others recompute live.
