Thiarubrin A

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Properties Simple | Detailed

Formula C13H8S2
IUPAC Name 3-hex-5-en-1,3-diynyl-6-prop-1-ynyl-dithiine
Molecular Mass 228.333 g·mol−1
Heat of Formation 841.5 ± 16.7 kJ·mol−1
Dipole Moment 2.56 ± 1.08 D
Volume 274.41 Å 3
Surface Area 280.39 Å 2
HOMO Energy -8.12 ± 0.55 eV
LUMO Energy -1.48 ± eV
Point Group Symmetry C1
Synonyms
  • 1,2-dithiin, 3-(5-hexene-1,3-diynyl)-6-(1-propynyl)-
  • 1-(2-methyleth-1-yn)-4-(hex-1,3-diyn-5-ene)-2,3-dithiacyclohex-1,3-diene
  • 3-(5-hexene-1,3-diynyl)-6-(1-propynyl)-1,2-dithiin
  • 3-hex-5-en-1,3-diynyl-6-prop-1-ynyl-1,2-dithiine
  • 3-hex-5-en-1,3-diynyl-6-prop-1-ynyldithiine
  • thiarubrin(e) a
  • thiarubrine a
CAS Number(s)
  • 63543-09-9
InChIKey XZHCLKKXXPKULI-UHFFFAOYSA-N
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