Home SDF/Mol File 2-Methoxyphenyl isothiocyanate

SDF/Mol File of 2-Methoxyphenyl isothiocyanate (C8H7NOS)

Identification of 2-Methoxyphenyl isothiocyanate Chemical Compound

2D chemical structure image of 2-Methoxyphenyl isothiocyanate
Chemical Formula C8H7NOS
Molecular Weight 165.21228 g/mol
IUPAC Name 1-isothiocyanato-2-methoxybenzene
SMILES String COc1ccccc1N=C=S
InChI InChI=1S/C8H7NOS/c1-10-8-5-3-2-4-7(8)9-6-11/h2-5H,1H3
InChIKey QKAOOWJWWKWWOZ-UHFFFAOYSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of 2-Methoxyphenyl isothiocyanate 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 2-Methoxyphenyl isothiocyanate 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.

3D chemical structure image of 2-Methoxyphenyl isothiocyanate
Ball-and-stick model of 2-Methoxyphenyl isothiocyanate




More Properties of 2-Methoxyphenyl isothiocyanate

For physicochemical, thermodynamic, transport, spectra, and other property data & information, the followings are available from “Mol-Instincts”, a chemical database based on quantum mechanics:







Additional Information for Identifying 2-Methoxyphenyl isothiocyanate Molecule

  • Chemical structure of 2-Methoxyphenyl isothiocyanate

    By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2-Methoxyphenyl isothiocyanate is available in chemical structure page of 2-Methoxyphenyl isothiocyanate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

  • Molecular weight of 2-Methoxyphenyl isothiocyanate

    The molecular weight of 2-Methoxyphenyl isothiocyanate is available in molecular weight page of 2-Methoxyphenyl isothiocyanate, 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 2-Methoxyphenyl isothiocyanate

    The chemical formula of 2-Methoxyphenyl isothiocyanate is given in chemical formula page of 2-Methoxyphenyl isothiocyanate, 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 2-Methoxyphenyl isothiocyanate

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2-Methoxyphenyl isothiocyanate is:

    InChI=1S/C8H7NOS/c1-10-8-5-3-2-4-7(8)9-6-11/h2-5H,1H3

    It can provide a standard way to encode the molecular information of 2-Methoxyphenyl isothiocyanate 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 2-Methoxyphenyl isothiocyanate is:

    InChIKey=QKAOOWJWWKWWOZ-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for 2-Methoxyphenyl isothiocyanate, but it needs to be linked to the full InChI to get back to the original structure of the 2-Methoxyphenyl isothiocyanate since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of 2-Methoxyphenyl isothiocyanate

    The 2-Methoxyphenyl isothiocyanate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-Methoxyphenyl isothiocyanate including the registry numbers are listed below, if available:

    • T5786374
    • BBV-104600
    • F1915-0002
    • J-802093
    • I09-2722
    • Z-0146
    • I0512
    • MFCD00011675
    • Benzene,1-isothiocyanato-2-methoxy-
    • ANW-13814
    • 2-Methoxyphenyl isothiocyanate, 98%
    • 1-Isothiocyanato-2-methoxybenzene #
    • 2-isothiocyanato-1-methoxy-benzene
    • HMS1785K11
    • orthomethoxyphenyl isothiocyanate
    • 2-methoxybenzenisothiocyanate
    • Isothiocyanic Acid 2-Methoxyphenyl Ester
    • 1-isothiocyanato-2-methoxy-benzene
    • 2-METHOXYPHENylisoTHIOCYANATE
    • o-Methoxyphenyl isothiocyanate
    • Benzene, 1-isothiocyanato-2-methoxy-
    • 3288-04-8
    • 2-Methoxyphenyl isothiocyanate
    • ZERO/008131

Additional Outstanding Products

2-Methoxyphenyl isothiocyanate Identification Summary Frequently Asked Questions (FAQs)

What’s the 2-Methoxyphenyl isothiocyanate formula?
C8H7NOS
How many atoms and what elements are included in the 2-Methoxyphenyl isothiocyanate molecule?
18 atom(s) - 7 Hydrogen atom(s), 8 Carbon atom(s), 1 Nitrogen atom(s), 1 Oxygen atom(s) and 1 Sulfur atom(s)
How many chemical bonds and what kind of bonds are in the 2-Methoxyphenyl isothiocyanate structure?
18 bond(s) - 11 non-H bond(s), 8 multiple bond(s), 2 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 isothiocyanate(s) (aromatic) and 1 ether(s) (aromatic)
What’s the 2-Methoxyphenyl isothiocyanate’s molar mass?
165.21228 g/mol
What’s the SMILES structure of 2-Methoxyphenyl isothiocyanate?
COc1ccccc1N=C=S
What’s the InChI code of 2-Methoxyphenyl isothiocyanate?
InChI=1S/C8H7NOS/c1-10-8-5-3-2-4-7(8)9-6-11/h2-5H,1H3
What’s the InChIKey format of 2-Methoxyphenyl isothiocyanate?
QKAOOWJWWKWWOZ-UHFFFAOYSA-N

5 The contents of this page can freely be shared if cited as follows:
Source: Mol-Instincts Chemical Database, Predicted on Quantum.
Please hyperlink "Mol-Instincts" to www.molinstincts.com.