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Molecule
Thianthrene
CAS: 92-85-3 · C12H8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 92-85-3
- Molecular Formula
- C12H8S2
- Molecular Mass
- 216.33 g/mol
Identifiers
CAS Registry Number
92-85-3
SMILES
c1ccc2c(c1)Sc1ccccc1S2
InChI Key
GVIJJXMXTUZIOD-UHFFFAOYSA-N
InChI
InChI=1S/C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
Names and Synonyms
- Thianthrene Synonym
- Thianthrene Synonym
- Thianthren Synonym
- Dibenzodithiodioxane Synonym
- NSC 439 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.33 g/mol | CAS Common Chemistry |
| 218.209 g/mol | chempirical lib | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.43 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thianthrene | CAS Common Chemistry |
| Boiling Point | 365 °C | CAS Common Chemistry |
| Canonical SMILES | S1C=2C=CC=CC2SC=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=GVIJJXMXTUZIOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159.3 °C | CAS Common Chemistry |
| Name | Thianthrene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.302400000000001 | RDKit |
| 4.3024 | RDKit | |
| Molar Refractivity | 61.13000000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 216.006742256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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Quick conversion
MW = 216.33 g/mol; density = 1.430 g/mL. Edit any field — others recompute live.
