Cas no 930116-83-9 (5-(2-(Methylthio)phenyl)-5-oxovaleric acid)

5-(2-(Methylthio)phenyl)-5-oxovaleric acid structure
930116-83-9 structure
Product Name:5-(2-(Methylthio)phenyl)-5-oxovaleric acid
CAS No:930116-83-9
MF:C12H14O3S
MW:238.302762508392
CID:872239
PubChem ID:24727173
Update Time:2025-04-19

5-(2-(Methylthio)phenyl)-5-oxovaleric acid Chemical and Physical Properties

Names and Identifiers

    • 5-(2-(Methylthio)phenyl)-5-oxovaleric acid
    • 5-(2-methylsulfanylphenyl)-5-oxopentanoic acid
    • AKOS016022640
    • 5-(2-(Methylthio)phenyl)-5-oxovalericacid
    • 5-[2-(Methylsulfanyl)phenyl]-5-oxopentanoic acid
    • DTXSID70645487
    • 930116-83-9
    • MFCD09801790
    • MDL: MFCD09801790
    • Inchi: 1S/C12H14O3S/c1-16-11-7-3-2-5-9(11)10(13)6-4-8-12(14)15/h2-3,5,7H,4,6,8H2,1H3,(H,14,15)
    • InChI Key: VKIQIMWABFPHRI-UHFFFAOYSA-N
    • SMILES: S(C)C1C=CC=CC=1C(CCCC(=O)O)=O

Computed Properties

  • Exact Mass: 238.06636548g/mol
  • Monoisotopic Mass: 238.06636548g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 6
  • Complexity: 253
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.9
  • Topological Polar Surface Area: 79.7?2

Experimental Properties

  • Density: 1.22
  • Boiling Point: 434.6°C at 760 mmHg
  • Flash Point: 216.6°C
  • Refractive Index: 1.577

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