(3R,6S)-5-Oxo-6-(Sulfanylmethyl)-1-Thia-4-Azacyclotridecane-3-Carboxylic Acid

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Properties Simple | Detailed

Formula C13H23NO3S2
IUPAC Name (3r,6s)-5-oxo-6-(sulfanylmethyl)-1-thia-4-azacyclotridecane-3-carboxylic acid
Molecular Mass 305.457 g·mol−1
Heat of Formation -691.2 ± 16.7 kJ·mol−1
Dipole Moment 5.06 ± 1.08 D
Volume 375.87 Å 3
Surface Area 299.64 Å 2
HOMO Energy -8.71 ± 0.55 eV
LUMO Energy -0.18 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,6s)-5-keto-6-(mercaptomethyl)-1-thia-4-azacyclotridecane-3-carboxylic acid
  • (3r,6s)-6-(mercaptomethyl)-5-oxo-1-thia-4-azacyclotridecane-3-carboxylic acid
  • 1-thia-4-azacyclotridecane-3-carboxylic acid, 6-(mercaptomethyl)-5-oxo-, (3r-(3r*,6s*))-
  • 6-(mercaptomethyl)-5-oxo-1-thia-4-azacyclotridecane-3-carboxylic acid
  • 6-smotatca
CAS Number(s)
  • 150198-30-4
InChIKey IEXLNMCXTFFDIL-MNOVXSKESA-N
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