[(5-{[3-(4-Acetyl-3-Hydroxy-2-Propylphenoxy)Propyl]Sulfanyl}-1,3,4-Thiadiazol-2-Yl)Sulfanyl]Acetic Acid

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Properties Simple | Detailed

Formula C18H22N2O5S3
IUPAC Name 2-[[5-[3-(4-acetyl-3-hydroxy-2-propyl-phenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
Molecular Mass 442.573 g·mol−1
Heat of Formation -688.1 ± 16.7 kJ·mol−1
Dipole Moment 5.34 ± 1.08 D
Volume 500.19 Å 3
Surface Area 427.23 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy -1.52 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[5-[3-(4-acetyl-3-hydroxy-2-propyl-phenoxy)propylthio]-1,3,4-thiadiazol-2-yl]thio]acetic acid
  • 2-[[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
  • 2-[[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylthio]-1,3,4-thiadiazol-2-yl]thio]acetic acid
  • 2-[[5-[3-(4-ethanoyl-3-hydroxy-2-propyl-phenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanoic acid
  • acetic acid, ((5-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)thio)-1,3,4-thiadiazol-2-yl)thio)-
  • ym 16638
CAS Number(s)
  • 104073-72-5
InChIKey RRUNJEUMTFLLDY-UHFFFAOYSA-N
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