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ScientificNameLabel
4,4-Dimethyl thiacyclobutane-2-one
PHCD compound ID : 5277
Chemical Names :
4,4-Dimethyl thiacyclobutane-2-one
Molecular Formula : C5H8O1S1
Molecular Weight : 116.029586
More Details :
Names & Synonyms:
Smiles: O=C1CC(S1)(C)C
InChi : InChI=1S/C5H8OS/c1-5(2)3-4(6)7-5/h3H2,1-2H3
InChi Key : InChIKey=BHMHGGHJMPCCSZ-UHFFFAOYSA-N
PubChem ID :
Rotatable bond count : 0 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 9.298445
Hydrogen bond donor count : 0 Electric dipole moment : 4.222
XLogP : 0.948 VDW volume : 107.342715
Molecular weight : 116.029586 HOMO-LUMO gap : 8.544000
Herb list :
Refrences & Litretures:
  
844.      Journal:'Flavour Fragr. J'      Year:'2002'      Volume:'17'      Page:'187'      DOI:'10.1002/ffj.1079'      Title:'Composition of the essential oil from the leaves of Eruca sativa'
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