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    PharmaCompass

    Chemistry

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    Also known as: 22551-26-4, 3-methylthio-1,2-propanediol, 3-methylsulfanylpropane-1,2-diol, 3-methylthiopropane-1,2-diol, 3-(methylsulfanyl)propane-1,2-diol, Einecs 245-073-1
    Molecular Formula
    C4H10O2S
    Molecular Weight
    122.19  g/mol
    InChI Key
    FXIHXPKPLPKPJH-UHFFFAOYSA-N
    CAS 22551-26-4
    1 2D Structure

    CAS 22551-26-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-methylsulfanylpropane-1,2-diol
    2.1.2 InChI
    InChI=1S/C4H10O2S/c1-7-3-4(6)2-5/h4-6H,2-3H2,1H3
    2.1.3 InChI Key
    FXIHXPKPLPKPJH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CSCC(CO)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 22551-26-4

    2. 3-methylthio-1,2-propanediol

    3. 3-methylsulfanylpropane-1,2-diol

    4. 3-methylthiopropane-1,2-diol

    5. 3-(methylsulfanyl)propane-1,2-diol

    6. Einecs 245-073-1

    7. S-methyl-thioglycerol

    8. Schembl1049328

    9. Fxihxpkplpkpjh-uhfffaoysa-

    10. 3-(methylthio)propane-1,2-diol

    11. Dtxsid00945205

    12. 1,2-propanediol, 3-(methylthio)-

    13. Akos006229273

    14. 3-(methylsulfanyl)-1,2-propanediol #

    15. Da-07931

    16. Ft-0730852

    17. Z1126770422

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 122.19 g/mol
    Molecular Formula C4H10O2S
    XLogP3-0.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass122.04015073 g/mol
    Monoisotopic Mass122.04015073 g/mol
    Topological Polar Surface Area65.8 Ų
    Heavy Atom Count7
    Formal Charge0
    Complexity40.7
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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