SDF/Mol File of 2,3,7,8-tetrafluorothianthrene (C12H4F4S2)
Identification of 2,3,7,8-tetrafluorothianthrene Chemical Compound
| Chemical Formula | C12H4F4S2 |
|---|---|
| Molecular Weight | 288.283773 g/mol |
| IUPAC Name | 2,3,7,8-tetrafluorothianthrene |
| SMILES String | Fc3cc2Sc1cc(F)c(F)cc1Sc2cc3F |
| InChI | InChI=1S/C12H4F4S2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H |
| InChIKey | HQZXWPYBTPTQFT-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2,3,7,8-tetrafluorothianthrene is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 2,3,7,8-tetrafluorothianthrene molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
Search Another SDF·MOL File
Enter another compound to search for SDF·MOL file:
Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Deep Data Application Examples
Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:
- Thermophysical Property Datafile (IK-Cape File) for Process Simulators, e.g., Aspen Plus
- Free Radicals Thermodynamic Data for Oxidation, Combustion, and Thermal Cracking Kinetics
- Quantum Tools for IR Spectra Interpretation
- Instant Access to Molecular Orbitals
- Faster Quantum Calculations with Pre-Computed Results
- Chemical Big Data for Artificial Intelligence (AI) Developments
- Quantum Descriptors for QSAR·QSPR Modeling
- Deep Data Application Overview
Additional Information for Identifying 2,3,7,8-tetrafluorothianthrene Molecule
-
Chemical structure of 2,3,7,8-tetrafluorothianthrene
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2,3,7,8-tetrafluorothianthrene is available in chemical structure page of 2,3,7,8-tetrafluorothianthrene, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
-
Molecular weight of 2,3,7,8-tetrafluorothianthrene
The molecular weight of 2,3,7,8-tetrafluorothianthrene is available in molecular weight page of 2,3,7,8-tetrafluorothianthrene, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
-
Chemical formula of 2,3,7,8-tetrafluorothianthrene
The chemical formula of 2,3,7,8-tetrafluorothianthrene is given in chemical formula page of 2,3,7,8-tetrafluorothianthrene, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
-
InChI (IUPAC International Chemical Identifier) information of 2,3,7,8-tetrafluorothianthrene
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2,3,7,8-tetrafluorothianthrene is:
InChI=1S/C12H4F4S2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H
It can provide a standard way to encode the molecular information of 2,3,7,8-tetrafluorothianthrene to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 2,3,7,8-tetrafluorothianthrene is:
InChIKey=HQZXWPYBTPTQFT-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2,3,7,8-tetrafluorothianthrene, but it needs to be linked to the full InChI to get back to the original structure of the 2,3,7,8-tetrafluorothianthrene since the full standard InChI cannot be reconstructed from the InChIKey.
-
Other names (synonyms) or registry numbers of 2,3,7,8-tetrafluorothianthrene
The 2,3,7,8-tetrafluorothianthrene compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2,3,7,8-tetrafluorothianthrene including the registry numbers are listed below, if available:
None available.
2,3,7,8-tetrafluorothianthrene Identification Summary Frequently Asked Questions (FAQs)
| What’s the 2,3,7,8-tetrafluorothianthrene formula? |
|---|
| C12H4F4S2 |
| How many atoms and what elements are included in the 2,3,7,8-tetrafluorothianthrene molecule? |
| 22 atom(s) - 4 Hydrogen atom(s), 12 Carbon atom(s), 2 Sulfur atom(s), and 4 Fluorine atom(s) |
| How many chemical bonds and what kind of bonds are in the 2,3,7,8-tetrafluorothianthrene structure? |
| 24 bond(s) - 20 non-H bond(s), 12 multiple bond(s), 12 aromatic bond(s), 3 six-membered ring(s), 2 ten-membered ring(s), and 2 sulfide(s) |
| What’s the 2,3,7,8-tetrafluorothianthrene’s molar mass? |
| 288.283773 g/mol |
| What’s the SMILES structure of 2,3,7,8-tetrafluorothianthrene? |
| Fc3cc2Sc1cc(F)c(F)cc1Sc2cc3F |
| What’s the InChI code of 2,3,7,8-tetrafluorothianthrene? |
| InChI=1S/C12H4F4S2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H |
| What’s the InChIKey format of 2,3,7,8-tetrafluorothianthrene? |
| HQZXWPYBTPTQFT-UHFFFAOYSA-N |
184
The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).