SDF/Mol File of Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)- (C17H19NO3S2)

Structure Data File (SDF/MOL File) Description

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Additional Information for Identifying Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)- Molecule

• Chemical structure of Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)-

  By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)- is available in chemical structure page of Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)-, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

• Molecular weight of Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)-

  The molecular weight of Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)- is available in molecular weight page of Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)-, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.

• Chemical formula of Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)-

  The chemical formula of Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)- is given in chemical formula page of Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)-, 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 Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)-

  An alternative way of expressing structural information in text format is InChI. The full standard InChI of Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)- is:

  InChI=1S/C17H19NO3S2/c1-3-10-23-17-12-14(8-9-16(17)18(19)20)21-13-6-5-7-15(11-13)22-4-2/h5-9,11-12H,3-4,10H2,1-2H3

  It can provide a standard way to encode the molecular information of Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)- 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 Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)- is:

  InChIKey=HAKPXWPFPYXJKO-UHFFFAOYSA-N

  The InChIKey may allow easier web searches for Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)-, but it needs to be linked to the full InChI to get back to the original structure of the Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)- since the full standard InChI cannot be reconstructed from the InChIKey.

• Other names (synonyms) or registry numbers of Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)-

  The Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)- compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)- including the registry numbers are listed below, if available:

  • 61167-05-3
  • Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)-

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Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)- Identification Summary Frequently Asked Questions (FAQs)

What’s the Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)- formula?
C17H19NO3S2
How many atoms and what elements are included in the Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)- molecule?
42 atom(s) - 19 Hydrogen atom(s), 17 Carbon atom(s), 1 Nitrogen atom(s), 3 Oxygen atom(s), and 2 Sulfur atom(s)
How many chemical bonds and what kind of bonds are in the Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)- structure?
43 bond(s) - 24 non-H bond(s), 14 multiple bond(s), 8 rotatable bond(s), 2 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 1 nitro group(s) (aromatic), 1 ether(s) (aromatic), and 2 sulfide(s)
What’s the Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)-’s molar mass?
349.46766 g/mol
What’s the SMILES structure of Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)-?
CCCSc2cc(Oc1cccc(SCC)c1)ccc2[N+]([O-])=O
What’s the InChI code of Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)-?
InChI=1S/C17H19NO3S2/c1-3-10-23-17-12-14(8-9-16(17)18(19)20)21-13-6-5-7-15(11-13)22-4-2/h5-9,11-12H,3-4,10H2,1-2H3
What’s the InChIKey format of Benzene, 4-[3-(ethylthio)phenoxy]-1-nitro-2-(propylthio)-?
HAKPXWPFPYXJKO-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).