Cas no 1462362-40-8 (1-(Cyclohexylsulfanyl)-3-oxocyclobutane-1-carboxylic acid)

1-(Cyclohexylsulfanyl)-3-oxocyclobutane-1-carboxylic acid structure
1462362-40-8 structure
Product Name:1-(Cyclohexylsulfanyl)-3-oxocyclobutane-1-carboxylic acid
CAS No:1462362-40-8
MF:C11H16O3S
MW:228.307942390442
CID:5740605
PubChem ID:65139920
Update Time:2023-11-11

1-(Cyclohexylsulfanyl)-3-oxocyclobutane-1-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • CS-0288422
    • 1-(Cyclohexylthio)-3-oxocyclobutane-1-carboxylic acid
    • 1-(cyclohexylsulfanyl)-3-oxocyclobutane-1-carboxylicacid
    • 1462362-40-8
    • 1-(cyclohexylsulfanyl)-3-oxocyclobutane-1-carboxylic acid
    • AKOS014473177
    • EN300-1122277
    • Cyclobutanecarboxylic acid, 1-(cyclohexylthio)-3-oxo-
    • 1-(Cyclohexylsulfanyl)-3-oxocyclobutane-1-carboxylic acid
    • Inchi: 1S/C11H16O3S/c12-8-6-11(7-8,10(13)14)15-9-4-2-1-3-5-9/h9H,1-7H2,(H,13,14)
    • InChI Key: HGYYKDCHSKQGLA-UHFFFAOYSA-N
    • SMILES: S(C1CCCCC1)C1(C(=O)O)CC(C1)=O

Computed Properties

  • Exact Mass: 228.08201554g/mol
  • Monoisotopic Mass: 228.08201554g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 3
  • Complexity: 274
  • 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: 1.6
  • Topological Polar Surface Area: 79.7?2

Experimental Properties

  • Density: 1.27±0.1 g/cm3(Predicted)
  • Boiling Point: 422.2±45.0 °C(Predicted)
  • pka: 3.33±0.20(Predicted)

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