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    BUILDING BLOCK

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    Chemistry

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    Also known as: 105107-84-4, (4s)-4-(phenylthio)-l-proline hydrochloride, Cis-4-phenylthio-l-proline hcl, (2s,4s)-4-phenylsulfanylpyrrolidine-2-carboxylic acid;hydrochloride, Amy40642, (2s,4s)-4-(phenylthio)pyrrolidine-2-carboxylic acid hydrochloride
    Molecular Formula
    C11H14ClNO2S
    Molecular Weight
    259.75  g/mol
    InChI Key
    XXNAGGDFBCTLQA-IYPAPVHQSA-N
    CAS 105107-84-4
    1 2D Structure

    CAS 105107-84-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,4S)-4-phenylsulfanylpyrrolidine-2-carboxylic acid;hydrochloride
    2.1.2 InChI
    InChI=1S/C11H13NO2S.ClH/c13-11(14)10-6-9(7-12-10)15-8-4-2-1-3-5-8;/h1-5,9-10,12H,6-7H2,(H,13,14);1H/t9-,10-;/m0./s1
    2.1.3 InChI Key
    XXNAGGDFBCTLQA-IYPAPVHQSA-N
    2.1.4 Canonical SMILES
    C1C(CNC1C(=O)O)SC2=CC=CC=C2.Cl
    2.1.5 Isomeric SMILES
    C1[C@@H](CN[C@@H]1C(=O)O)SC2=CC=CC=C2.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 105107-84-4

    2. (4s)-4-(phenylthio)-l-proline Hydrochloride

    3. Cis-4-phenylthio-l-proline Hcl

    4. (2s,4s)-4-phenylsulfanylpyrrolidine-2-carboxylic Acid;hydrochloride

    5. Amy40642

    6. (2s,4s)-4-(phenylthio)pyrrolidine-2-carboxylic Acid Hydrochloride

    7. Mfcd11109939

    8. Akos016003348

    9. Ac-2144

    10. Ds-15496

    11. Cs-0187341

    12. F11899

    13. 107p844

    14. Q-101026

    15. (2s,4s)-4-(phenylsulfanyl)-l-proline Hydrochloride

    16. Cis-4-phenylthio-l-proline Hydrochloride (h-l-pro(4-sph)-oh.hcl)

    2.3 Create Date
    2010-07-26
    3 Chemical and Physical Properties
    Molecular Weight 259.75 g/mol
    Molecular Formula C11H14ClNO2S
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass259.0433776 g/mol
    Monoisotopic Mass259.0433776 g/mol
    Topological Polar Surface Area74.6 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity229
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

    BUILDING BLOCK

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