Structure of THIOPHENE (C4H4S)
Identification of THIOPHENE Chemical Compound
| Chemical Formula | C4H4S |
|---|---|
| Molecular Weight | 84.13956 g/mol |
| IUPAC Name | thiophene |
| SMILES String | c1ccsc1 |
| InChI | InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H |
| InChIKey | YTPLMLYBLZKORZ-UHFFFAOYSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The THIOPHENE molecule contains a total of 9 bond(s) There are 5 non-H bond(s), 5 multiple bond(s), 5 aromatic bond(s), 1 five-membered ring(s) and 1 Thiophene(s).
Images of the chemical structure of THIOPHENE are given below:
The 2D chemical structure image of THIOPHENE is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of THIOPHENE are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of THIOPHENE is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of THIOPHENE.
An Interactive 3-dimensional (3D) Visualization of THIOPHENE
For a better understanding of the chemical structure, an interactive 3D visualization of THIOPHENE is provided here.
The THIOPHENE molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the THIOPHENE molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of THIOPHENE can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to a image file.
More Properties of THIOPHENE
For physicochemical, thermodynamic, transport, spectra, and other property data & information, the followings are available from “Mol-Instincts”, a chemical database based on quantum chemical computations:
- Absolute Entropy of Ideal Gas
- Acentric Factor
- Critical Compressibility Factor
- Critical Pressure
- Critical Temperature
- Critical Volume
- Dipole Moment
- Enthalpy of Formation
- Enthalpy of Fusion
- Gibbs Energy of Formation
- Liquid Molar Volume
- Enthalpy of Combustion
- Normal Boiling Point
- Radius of Gyration
- Refractive Index
- Solubility Parameter
- Standard State Absolute Entropy
- Standard State Enthalpy of Formation
- Standard State Gibbs Energy of Formation
- Van Der Waals Area
- Van Der Waals Reduced Volume
- Magnetic Susceptibility
- Ionization Potential
- Electron affinity
- Flash Point
- Parachor
- Lower Flammability Limit Temperature
- Lower Flammability Limit Volume Percent
- Upper Flammability Limit Temperature
- Upper Flammability Limit Volume Percent
- Liquid Density
- Heat of Vaporization at 298.15K
- Heat of Vaporization at Normal Boiling Point
- LogP (Octanol-Water Partition Coefficient)
- LogS (Water Solubility)
- Number of Acceptor Atoms for H-bonds
- Number of Donor Atoms for H-bonds
- Ghose-Crippen Molar Refractivity
- Ghose-Crippen Octanol-Water Partition Coefficient (logP)
- Moriguchi Octanol-Water Partition Coefficient (logP)
- Lipinski Alert Index
- Drug-likeness
- Activity Score for GPCR Ligands
- Activity Score for Ion Channel Modulators
- Activity Score for Kinase Inhibitors
Additional Information for Identifying THIOPHENE Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of THIOPHENE
The SMILES string of THIOPHENE is c1ccsc1, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the THIOPHENE.
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Structure Data File (SDF/MOL File) of THIOPHENE
The structure data file (SDF/MOL File) of THIOPHENE is available for download in the SDF page of THIOPHENE, which provides the information about the atoms, bonds, connectivity and coordinates of THIOPHENE. The THIOPHENE structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of THIOPHENE
The molecular formula of THIOPHENE is available in chemical formula page of THIOPHENE, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of THIOPHENE
The molecular weight of THIOPHENE is available in molecular weight page of THIOPHENE, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of THIOPHENE
The THIOPHENE compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of THIOPHENE including the various registry numbers, if available:
- Thiotetrole
- Thiophene [UN2414] [Flammable liquid]
- Thiophen
- 8014-23-1
- 110-02-1
- 25233-34-5
- USAF EK-1860
- Thiole
- Thiofurfuran
- Thiofuran
- Thiofuram
- Thiofen [Czech]
- Thiaphene
- Thiacyclopentadiene
- Huile HSO
- Huile H50
- Furan, thio-
- Divinylene sulfide
- CP 34
- Thiophene, homopolymer
- Polythiophene
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THIOPHENE Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of THIOPHENE? |
|---|
| C4H4S |
| How many atoms and what are the elements included the THIOPHENE molecule? |
| 9 atom(s) - 4 Hydrogen atom(s), 4 Carbon atom(s) and 1 Sulfur atom(s) |
| How many chemical bonds and what kind of bonds are included the THIOPHENE structure? |
| 9 bond(s) - 5 non-H bond(s), 5 multiple bond(s), 5 aromatic bond(s), 1 five-membered ring(s) and 1 Thiophene(s) |
| What’s the THIOPHENE’s molecular weight? |
| 84.13956 g/mol |
| What’s the SMILES code of THIOPHENE? |
| c1ccsc1 |
| What’s the InChI string of THIOPHENE? |
| InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H |
| What’s the InChIKey code of THIOPHENE? |
| YTPLMLYBLZKORZ-UHFFFAOYSA-N |
4372
The contents of this page can freely be shared if cited as follows:
Source: Mol-Instincts Chemical Database, Predicted on Quantum Chemical Computations.
Please hyperlink "Mol-Instincts" to www.molinstincts.com.