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.
Deep Data of This Compound Instantly Available.
Property data, spectral data, quantum chemical data, and molecular descriptor data of this compound are instantly available for purchase.
Deep Data of This Compound Instantly Available.
Search Another Formula
Enter another compound to search for formula:
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 THIOPHENE Molecule
-
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.
-
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.
-
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.
-
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.
-
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
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 |
1426
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 SQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2022).