(1R,3S)-1,2,2-Trimethyl-3-[4-(Methylsulfanyl)Benzoyl]Cyclopentanecarboxylic Acid

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Properties Simple | Detailed

Formula C17H22O3S
IUPAC Name (1r,3s)-1,2,2-trimethyl-3-(4-methylsulfanylbenzoyl)cyclopentanecarboxylic acid
Molecular Mass 306.420 g·mol−1
Heat of Formation -562.6 ± 16.7 kJ·mol−1
Dipole Moment 3.40 ± 1.08 D
Volume 378.24 Å 3
Surface Area 311.78 Å 2
HOMO Energy -8.60 ± 0.55 eV
LUMO Energy -0.65 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3s)-1,2,2-trimethyl-3-(4-methylsulfanylbenzoyl)cyclopentane-1-carboxylic acid
  • (1r,3s)-1,2,2-trimethyl-3-(4-methylsulfanylphenyl)carbonyl-cyclopentane-1-carboxylic acid
  • (1r,3s)-1,2,2-trimethyl-3-[4-(methylthio)benzoyl]cyclopentane-1-carboxylic acid
  • (1r,3s)-1,2,2-trimethyl-3-[[4-(methylthio)phenyl]-oxomethyl]-1-cyclopentanecarboxylic acid
CAS Number(s)
  • 145918-70-3
InChIKey XWTSRBQUGSDXQQ-DYVFJYSZSA-N
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