Structure & Deep Data of Boc-ThionoAla-1-(6-nitro)benzotriazolide (C14H17N5O4S)
Identification of Boc-ThionoAla-1-(6-nitro)benzotriazolide Chemical Compound
| Chemical Formula | C14H17N5O4S |
|---|---|
| Molecular Weight | 351.38088 g/mol |
| IUPAC Name | tert-butyl N-[(2S)-1-(6-nitro-1H-1,2,3-benzotriazol-1-yl)-1-sulfanylidenepropan-2-yl]carbamate |
| SMILES String | CC(NC(=O)OC(C)(C)C)C(=S)n1nnc2ccc(cc12)[N+]([O-])=O |
| InChI | InChI=1S/C14H17N5O4S/c1-8(15-13(20)23-14(2,3)4)12(24)18-11-7-9(19(21)22)5-6-10(11)16-17-18/h5-8H,1-4H3,(H,15,20)/t8-/m0/s1 |
| InChIKey | HTCDBMHTHFGBCZ-QMMMGPOBSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Boc-ThionoAla-1-(6-nitro)benzotriazolide molecule contains a total of 42 bond(s). There are 25 non-H bond(s), 14 multiple bond(s), 5 rotatable bond(s), 4 double bond(s), 10 aromatic bond(s), 1 five-membered ring(s), 1 six-membered ring(s), 1 nine-membered ring(s), 1 (thio-) carbamate(s) (aliphatic), 1 nitro group(s) (aromatic), and 1 Triazole(s). Images of the chemical structure of Boc-ThionoAla-1-(6-nitro)benzotriazolide are given below:
The 2D chemical structure image of Boc-ThionoAla-1-(6-nitro)benzotriazolide is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Boc-ThionoAla-1-(6-nitro)benzotriazolide are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of Boc-ThionoAla-1-(6-nitro)benzotriazolide is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Boc-ThionoAla-1-(6-nitro)benzotriazolide. Download structure data file (SDF/MOL) file of this compound.
chemical table area
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of Boc-ThionoAla-1-(6-nitro)benzotriazolide is provided here.
The Boc-ThionoAla-1-(6-nitro)benzotriazolide molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the Boc-ThionoAla-1-(6-nitro)benzotriazolide molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of Boc-ThionoAla-1-(6-nitro)benzotriazolide can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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Additional Information for Identifying Boc-ThionoAla-1-(6-nitro)benzotriazolide Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of Boc-ThionoAla-1-(6-nitro)benzotriazolide
The SMILES string of Boc-ThionoAla-1-(6-nitro)benzotriazolide is CC(NC(=O)OC(C)(C)C)C(=S)n1nnc2ccc(cc12)[N+]([O-])=O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Boc-ThionoAla-1-(6-nitro)benzotriazolide.
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Structure Data File (SDF/MOL File) of Boc-ThionoAla-1-(6-nitro)benzotriazolide
The structure data file (SDF/MOL File) of Boc-ThionoAla-1-(6-nitro)benzotriazolide is available for download in the SDF page of Boc-ThionoAla-1-(6-nitro)benzotriazolide, which provides the information about the atoms, bonds, connectivity and coordinates of Boc-ThionoAla-1-(6-nitro)benzotriazolide. The Boc-ThionoAla-1-(6-nitro)benzotriazolide structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of Boc-ThionoAla-1-(6-nitro)benzotriazolide
The molecular formula of Boc-ThionoAla-1-(6-nitro)benzotriazolide is available in chemical formula page of Boc-ThionoAla-1-(6-nitro)benzotriazolide, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of Boc-ThionoAla-1-(6-nitro)benzotriazolide
The molecular weight of Boc-ThionoAla-1-(6-nitro)benzotriazolide is available in molecular weight page of Boc-ThionoAla-1-(6-nitro)benzotriazolide, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of Boc-ThionoAla-1-(6-nitro)benzotriazolide
The Boc-ThionoAla-1-(6-nitro)benzotriazolide compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Boc-ThionoAla-1-(6-nitro)benzotriazolide including the various registry numbers, if available:
- n-[(1s)-1-methyl-2-(6-nitro-1h-benzotriazol-1-yl)-2-thioxoethyl]carbamic acid tert-butyl ester
- 1-[(S)-2-(tert-Butoxycarbonylamino)propanethioyl]-6-nitro-1H-benzotriazole
- n-alpha-t-butoxycarbonyl-l-thionoalanine-1-(6-nitro)benzotriazolide
- boc-l-2-aminopropanethioic acid-1-(6-nitro)benzotriazolide
- (s)-2-(boc-amino)-propanethioic o-acid-1-(6-nitro)
- (S)-2-(Boc-amino)-propanethioic O-acid-1-(6-nitro)benzotriazolide
- 184951-86-8
- Boc-ThionoAla-1-(6-nitro)benzotriazolide
Boc-ThionoAla-1-(6-nitro)benzotriazolide Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Boc-ThionoAla-1-(6-nitro)benzotriazolide? |
|---|
| C14H17N5O4S |
| How many atoms and what are the elements included the Boc-ThionoAla-1-(6-nitro)benzotriazolide molecule? |
| 41 atom(s) - 17 Hydrogen atom(s), 14 Carbon atom(s), 5 Nitrogen atom(s), 4 Oxygen atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what kind of bonds are included the Boc-ThionoAla-1-(6-nitro)benzotriazolide structure? |
| 42 bond(s) - 25 non-H bond(s), 14 multiple bond(s), 5 rotatable bond(s), 4 double bond(s), 10 aromatic bond(s), 1 five-membered ring(s), 1 six-membered ring(s), 1 nine-membered ring(s), 1 (thio-) carbamate(s) (aliphatic), 1 nitro group(s) (aromatic), and 1 Triazole(s) |
| What’s the Boc-ThionoAla-1-(6-nitro)benzotriazolide’s molecular weight? |
| 351.38088 g/mol |
| What’s the SMILES code of Boc-ThionoAla-1-(6-nitro)benzotriazolide? |
| CC(NC(=O)OC(C)(C)C)C(=S)n1nnc2ccc(cc12)[N+]([O-])=O |
| What’s the InChI string of Boc-ThionoAla-1-(6-nitro)benzotriazolide? |
| InChI=1S/C14H17N5O4S/c1-8(15-13(20)23-14(2,3)4)12(24)18-11-7-9(19(21)22)5-6-10(11)16-17-18/h5-8H,1-4H3,(H,15,20)/t8-/m0/s1 |
| What’s the InChIKey code of Boc-ThionoAla-1-(6-nitro)benzotriazolide? |
| HTCDBMHTHFGBCZ-QMMMGPOBSA-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).