Cas no 61628-65-7 (2-Pentanone, 3-(ethylthio)-4,4-dimethyl-)

2-Pentanone, 3-(ethylthio)-4,4-dimethyl- structure
61628-65-7 structure
Product Name:2-Pentanone, 3-(ethylthio)-4,4-dimethyl-
CAS No:61628-65-7
MF:C9H18OS
MW:174.303621768951
CID:472187
PubChem ID:12294505
Update Time:2025-04-19

2-Pentanone, 3-(ethylthio)-4,4-dimethyl- Chemical and Physical Properties

Names and Identifiers

    • 2-Pentanone, 3-(ethylthio)-4,4-dimethyl-
    • 3-ethylsulfanyl-4,4-dimethylpentan-2-one
    • 61628-65-7
    • DTXSID40485317
    • Inchi: 1S/C9H18OS/c1-6-11-8(7(2)10)9(3,4)5/h8H,6H2,1-5H3
    • InChI Key: PWPXOYMYDDFUQR-UHFFFAOYSA-N
    • SMILES: S(CC)C(C(C)=O)C(C)(C)C

Computed Properties

  • Exact Mass: 174.10794
  • Monoisotopic Mass: 174.10783637g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 4
  • Complexity: 135
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.8
  • Topological Polar Surface Area: 42.4?2

Experimental Properties

  • PSA: 17.07
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