SDF/Mol File of Trichloro(3,3-dimethylbutyl)silane (C6H13Cl3Si)
Identification of Trichloro(3,3-dimethylbutyl)silane Chemical Compound
Chemical Formula | C6H13Cl3Si |
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Molecular Weight | 219.61192 g/mol |
IUPAC Name | trichloro(3,3-dimethylbutyl)silane |
SMILES String | CC(C)(C)CC[Si](Cl)(Cl)Cl |
InChI | InChI=1S/C6H13Cl3Si/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3 |
InChIKey | SJADGKAUTXKTQE-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Trichloro(3,3-dimethylbutyl)silane 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 Trichloro(3,3-dimethylbutyl)silane 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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Additional Information for Identifying Trichloro(3,3-dimethylbutyl)silane Molecule
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Chemical structure of Trichloro(3,3-dimethylbutyl)silane
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Trichloro(3,3-dimethylbutyl)silane is available in chemical structure page of Trichloro(3,3-dimethylbutyl)silane, 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 Trichloro(3,3-dimethylbutyl)silane
The molecular weight of Trichloro(3,3-dimethylbutyl)silane is available in molecular weight page of Trichloro(3,3-dimethylbutyl)silane, 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 Trichloro(3,3-dimethylbutyl)silane
The chemical formula of Trichloro(3,3-dimethylbutyl)silane is given in chemical formula page of Trichloro(3,3-dimethylbutyl)silane, 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 Trichloro(3,3-dimethylbutyl)silane
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Trichloro(3,3-dimethylbutyl)silane is:
InChI=1S/C6H13Cl3Si/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3
It can provide a standard way to encode the molecular information of Trichloro(3,3-dimethylbutyl)silane 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 Trichloro(3,3-dimethylbutyl)silane is:
InChIKey=SJADGKAUTXKTQE-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Trichloro(3,3-dimethylbutyl)silane, but it needs to be linked to the full InChI to get back to the original structure of the Trichloro(3,3-dimethylbutyl)silane since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Trichloro(3,3-dimethylbutyl)silane
The Trichloro(3,3-dimethylbutyl)silane compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Trichloro(3,3-dimethylbutyl)silane including the registry numbers are listed below, if available:
- BUTYL, 3,3-DIMETHYL-1-(TRICHLOROSILYL)-
- MFCD09909990
- Silane,trichloro(3,3-dimethylbutyl)-
- (3,3-DIMETHYLBUTYL)TRICHLOROSILANE
- 105732-02-3
Trichloro(3,3-dimethylbutyl)silane Identification Summary Frequently Asked Questions (FAQs)
What’s the Trichloro(3,3-dimethylbutyl)silane formula? |
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C6H13Cl3Si |
How many atoms and what elements are included in the Trichloro(3,3-dimethylbutyl)silane molecule? |
23 atom(s) - 13 Hydrogen atom(s), 6 Carbon atom(s), and 3 Chlorine atom(s) |
How many chemical bonds and what kind of bonds are in the Trichloro(3,3-dimethylbutyl)silane structure? |
22 bond(s) - 9 non-H bond(s) and 2 rotatable bond(s) |
What’s the Trichloro(3,3-dimethylbutyl)silane’s molar mass? |
219.61192 g/mol |
What’s the SMILES structure of Trichloro(3,3-dimethylbutyl)silane? |
CC(C)(C)CC[Si](Cl)(Cl)Cl |
What’s the InChI code of Trichloro(3,3-dimethylbutyl)silane? |
InChI=1S/C6H13Cl3Si/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3 |
What’s the InChIKey format of Trichloro(3,3-dimethylbutyl)silane? |
SJADGKAUTXKTQE-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).