SDF/Mol File of Biphenyl-4,4'-dithiol (C12H10S2)
Identification of Biphenyl-4,4'-dithiol Chemical Compound
| Chemical Formula | C12H10S2 |
|---|---|
| Molecular Weight | 218.3378 g/mol |
| IUPAC Name | 4-(4-sulfanylphenyl)benzene-1-thiol |
| SMILES String | Sc1ccc(cc1)c2ccc(S)cc2 |
| InChI | InChI=1S/C12H10S2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H |
| InChIKey | VRPKUXAKHIINGG-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of biphenyl-4,4'-dithiol 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 biphenyl-4,4'-dithiol 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.
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Biphenyl-4,4'-dithiol Molecule
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Chemical structure of biphenyl-4,4'-dithiol
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of biphenyl-4,4'-dithiol is available in chemical structure page of biphenyl-4,4'-dithiol, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of biphenyl-4,4'-dithiol
The molecular weight of biphenyl-4,4'-dithiol is available in molecular weight page of biphenyl-4,4'-dithiol, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of biphenyl-4,4'-dithiol
The chemical formula of biphenyl-4,4'-dithiol is given in chemical formula page of biphenyl-4,4'-dithiol, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of biphenyl-4,4'-dithiol
An alternative way of expressing structural information in text format is InChI. The full standard InChI of biphenyl-4,4'-dithiol is:
InChI=1S/C12H10S2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H
It can provide a standard way to encode the molecular information of biphenyl-4,4'-dithiol 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 biphenyl-4,4'-dithiol is:
InChIKey=VRPKUXAKHIINGG-UHFFFAOYSA-N
The InChIKey may allow easier web searches for biphenyl-4,4'-dithiol, but it needs to be linked to the full InChI to get back to the original structure of the biphenyl-4,4'-dithiol since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of biphenyl-4,4'-dithiol
The biphenyl-4,4'-dithiol compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of biphenyl-4,4'-dithiol including the registry numbers are listed below, if available:
- AR-1H9888
- 3B1-007422
- C-52823
- 4,4 inverted exclamation marka-Dimercaptobiphenyl
- Biphenyl-4,4 inverted exclamation marka-dithiol
- O728
- MFCD00046826
- ANW-35707
- 4-(4-sulfanylphenyl)benzenethiol
- Biphenyl-4,4'-dithiol, 95%
- BPDT
- (1,1'-Biphenyl)-4,4'-dithiol
- [1,1'-biphenyl]-4,4'-dithiol
- 4,4'-Thiobiphenyl
- 4,4'-Dimercaptobiphenyl
- 6954-27-4
- 4,4'-Biphenyldithiol
- biphenyl-4,4'-dithiol
- DRF2J4LARU
- 4,4'-Biphenylldithiol
Biphenyl-4,4'-dithiol Identification Summary Frequently Asked Questions (FAQs)
| What’s the biphenyl-4,4'-dithiol formula? |
|---|
| C12H10S2 |
| How many atoms and what elements are included in the biphenyl-4,4'-dithiol molecule? |
| 24 atom(s) - 10 Hydrogen atom(s), 12 Carbon atom(s), and 2 Sulfur atom(s) |
| How many chemical bonds and what kind of bonds are in the biphenyl-4,4'-dithiol structure? |
| 25 bond(s) - 15 non-H bond(s), 12 multiple bond(s), 1 rotatable bond(s), 12 aromatic bond(s), and 2 six-membered ring(s) |
| What’s the biphenyl-4,4'-dithiol’s molar mass? |
| 218.3378 g/mol |
| What’s the SMILES structure of biphenyl-4,4'-dithiol? |
| Sc1ccc(cc1)c2ccc(S)cc2 |
| What’s the InChI code of biphenyl-4,4'-dithiol? |
| InChI=1S/C12H10S2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H |
| What’s the InChIKey format of biphenyl-4,4'-dithiol? |
| VRPKUXAKHIINGG-UHFFFAOYSA-N |
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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).