SDF/Mol File of THIOPHENE (C4H4S)
Identification of THIOPHENE Chemical Compound
|Molecular Weight||84.13956 g/mol|
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of THIOPHENE is available for download. Click the link below to start downloading.
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of THIOPHENE 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.
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
- 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
- Activity Score for GPCR Ligands
- Activity Score for Ion Channel Modulators
- Activity Score for Kinase Inhibitors
- Quantum Mechanical Analysis
Additional Information for Identifying THIOPHENE Molecule
By visualizing the structure data file (SDF/MOL File) above, 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 and the chemical bonds that hold the atoms together.
The molecular weight of THIOPHENE is available in molecular weight page of THIOPHENE, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
The chemical formula of THIOPHENE is given 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.
InChI (IUPAC International Chemical Identifier) information of THIOPHENE
An alternative way of expressing structural information in text format is InChI. The full standard InChI of THIOPHENE is:
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:
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.
Other names (synonyms) or registry numbers of THIOPHENE
The THIOPHENE compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of THIOPHENE including the registry numbers are listed below, if available:
- Thiophene [UN2414] [Flammable liquid]
- USAF EK-1860
- Thiofen [Czech]
- Huile HSO
- Huile H50
- Furan, thio-
- Divinylene sulfide
- CP 34
- Thiophene, homopolymer
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THIOPHENE Identification Summary Frequently Asked Questions (FAQs)
|What’s the THIOPHENE formula?|
|How many atoms and what elements are included in 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 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 THIOPHENE’s molar mass?|
|What’s the SMILES structure of THIOPHENE?|
|What’s the InChI code of THIOPHENE?|
|What’s the InChIKey format of THIOPHENE?|