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    Technical details about CAS 542-85-8, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 542-85-8

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    PharmaCompass

    Farmhispania Group, a leading European CDMO in HPAPI Technologies & High Potency Fermentation.

    One Pharma aims to be one of the leading generic companies in Europe.

    2D Structure
    1. Also known as: 542-85-8, Isothiocyanatoethane, Ethane, isothiocyanato-, Ethyl mustard oil, Ethylisothiocyanate, Isothiocyanic acid, ethyl ester
    Molecular Formula
    C3H5NS
    Molecular Weight
    87.15  g/mol
    InChI Key
    HBNYJWAFDZLWRS-UHFFFAOYSA-N
    FDA UNII
    3284MJ2T8P
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    isothiocyanatoethane
    2.1.2 InChI
    InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3
    2.1.3 InChI Key
    HBNYJWAFDZLWRS-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCN=C=S
    2.2 Other Identifiers
    2.2.1 UNII
    3284MJ2T8P
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Ethylisothiocyanate

    2.3.2 Depositor-Supplied Synonyms

    1. 542-85-8

    2. Isothiocyanatoethane

    3. Ethane, Isothiocyanato-

    4. Ethyl Mustard Oil

    5. Ethylisothiocyanate

    6. Isothiocyanic Acid, Ethyl Ester

    7. Isothiocyanato-ethane

    8. Nsc-84212

    9. Fema No. 4420

    10. Chebi:85098

    11. 3284mj2t8p

    12. Ethyl Isothiocyanate, 97%

    13. C3h5ns

    14. Ccris 7323

    15. Einecs 208-831-2

    16. Nsc 84212

    17. Unii-3284mj2t8p

    18. Ai3-18428

    19. Ethylisothio-cyanate

    20. Mfcd00004820

    21. 1-isothiocyanatoethane #

    22. Isothiocyanic Acid Ethyl Ester

    23. Chembl2251727

    24. Dtxsid2060258

    25. Ethyl Isothiocyanate [mi]

    26. Ethyl Isothiocyanate [fhfi]

    27. Bcp05940

    28. Nsc84212

    29. Zinc1736702

    30. Stl194264

    31. Akos000119775

    32. Ft-0627522

    33. I0188

    34. En300-19657

    35. D94745

    36. J-521605

    37. Q27158332

    38. F0001-1427

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 87.15 g/mol
    Molecular Formula C3H5NS
    XLogP31.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area44.4
    Heavy Atom Count5
    Formal Charge0
    Complexity53.9
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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