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    CAS-147-93-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 2-mercaptobenzoic acid, 147-93-3, 2-sulfanylbenzoic acid, O-mercaptobenzoic acid, 2-thiosalicylic acid, O-thiosalicylic acid
    Molecular Formula
    C7H6O2S
    Molecular Weight
    154.19  g/mol
    InChI Key
    NBOMNTLFRHMDEZ-UHFFFAOYSA-N
    FDA UNII
    CIP6LXN5XW
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-sulfanylbenzoic acid
    2.1.2 InChI
    InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)
    2.1.3 InChI Key
    NBOMNTLFRHMDEZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C(=C1)C(=O)O)S
    2.2 Other Identifiers
    2.2.1 UNII
    CIP6LXN5XW
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2-mercaptobenzoic Acid

    2. 2-sulfanylbenzoic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. 2-mercaptobenzoic Acid

    2. 147-93-3

    3. 2-sulfanylbenzoic Acid

    4. O-mercaptobenzoic Acid

    5. 2-thiosalicylic Acid

    6. O-thiosalicylic Acid

    7. 2-carboxythiophenol

    8. O-sulfhydrylbenzoic Acid

    9. O-benzoic Acid Thiol

    10. O-carboxythiophenol

    11. Benzoic Acid, 2-mercapto-

    12. O-mercaptobenzoesaeure

    13. Benzoic Acid, O-mercapto-

    14. Benzoic Acid, Mercapto-

    15. Salicylic Acid, 2-thio-

    16. 2-mercapto-benzoic Acid

    17. Usaf Kf-2

    18. Usaf Xr-35

    19. Thiophenol-2-carboxylic Acid

    20. Mfcd00004836

    21. Usaf Ek-t-2805

    22. Nsc 2184

    23. Thiosalicylate

    24. Nsc 660640

    25. Cip6lxn5xw

    26. Chebi:59124

    27. Nsc2184

    28. Nsc-2184

    29. Nsc660640

    30. Nsc-660640

    31. Ncgc00018107-04

    32. Dsstox_cid_28958

    33. Dsstox_rid_83223

    34. Dsstox_gsid_49032

    35. Cas-147-93-3

    36. O-mercaptobenzoesaeure [german]

    37. Hsdb 2739

    38. Unii-cip6lxn5xw

    39. Einecs 205-704-3

    40. Brn 0508507

    41. Ai3-23963

    42. Thiosalicyclic Acid

    43. 2-thiobenzoic Acid

    44. Jke

    45. Pirosal (tn)

    46. Thiocyl (tn)

    47. 2-mercaptobenzoicacid

    48. O-mercapto Benzoic Acid

    49. O-mercapto-benzoic-acid

    50. Wln: Shr Bvq

    51. 2-sulfanylbenzoic Acid #

    52. Thiosalicylic Acid, 97%

    53. Thiosalicylic Acid, 98%

    54. Schembl50376

    55. 4-10-00-00272 (beilstein Handbook Reference)

    56. Mls000069414

    57. Chembl119888

    58. Thiosalicylic Acid [mi]

    59. Dtxsid4049032

    60. Thiosalicylic Acid [inci]

    61. Zinc284503

    62. Amy32527

    63. Str00467

    64. Thiosalicylic Acid [who-dd]

    65. 2-thiosalicylic Acid [hsdb]

    66. Tox21_113560

    67. Stl163871

    68. Akos000119389

    69. Tox21_113560_1

    70. At20777

    71. Cs-w020627

    72. Db14026

    73. Ncgc00018107-01

    74. Ncgc00018107-02

    75. Ncgc00018107-03

    76. Ncgc00018107-05

    77. Ncgc00022652-03

    78. Thiosalicylic Acid [usp Impurity]

    79. Smr000059130

    80. Sy007814

    81. Ft-0652823

    82. M0054

    83. A19452

    84. D08586

    85. J-008427

    86. J-524965

    87. Q1312775

    88. Brd-k36998189-001-01-9

    89. F2191-0258

    90. Z1270312072

    2.4 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 154.19 g/mol
    Molecular Formula C7H6O2S
    XLogP32.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass154.00885060 g/mol
    Monoisotopic Mass154.00885060 g/mol
    Topological Polar Surface Area38.3 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity136
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1