Formula 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 Formula Description
The THIOPHENE molecule contains a total of 9 atom(s). There are 4 Hydrogen atom(s), 4 Carbon atom(s) and 1 Sulfur atom(s). A chemical formula of THIOPHENE can therefore be written as:
C4H4S
The chemical formula of THIOPHENE shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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 mechanics:
- 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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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 providing the information about the atoms, bonds, connectivity and coordinates of THIOPHENE, which is not completely available in the chemical formula representation. The THIOPHENE structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of THIOPHENE
The chemical structure image of THIOPHENE is available in chemical structure page of THIOPHENE, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of THIOPHENE and the chemical bonds that hold the atoms together.
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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 specified in the chemical formula of THIOPHENE.
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InChI (IUPAC International Chemical Identifier) information of THIOPHENE
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of THIOPHENE is:
InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H
It can provide a standard way to encode the molecular information of THIOPHENE 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 THIOPHENE is:
InChIKey=YTPLMLYBLZKORZ-UHFFFAOYSA-N
The InChIKey may allow easier web searches for THIOPHENE, but it needs to be linked to the full InChI to get back to the original structure of the THIOPHENE since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of THIOPHENE
The THIOPHENE compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of THIOPHENE including the registry numbers is given below, 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
Additional Outstanding Products
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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 they in the THIOPHENE structure? |
| 9 atom(s) - 4 Hydrogen atom(s), 4 Carbon atom(s) and 1 Sulfur atom(s) |
| How many chemical bonds and what are they in 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 molecular weight of THIOPHENE? |
| 84.13956 g/mol |
| What’s the SMILES string of THIOPHENE? |
| c1ccsc1 |
| What’s the InChI of THIOPHENE? |
| InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H |
| What’s the InChIKey of THIOPHENE? |
| YTPLMLYBLZKORZ-UHFFFAOYSA-N |
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Source: Mol-Instincts Chemical Database, Predicted on Quantum.
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