• 
  [Synonyms]
  NSC696891
  NCI60_034515
  Malononitrile, [2,3-bis(phenylthio)-3-cyclohexen-1-yl]-, trans-
  Propanedinitrile,[2,3-bis(phenylthio)-3-cyclohexen-1-yl]-, trans-
  
  [Structure]
  
  
  
  [ Properties Computed from Structure]
  

  Molecular Weight	362.51102 [g/mol]
  Molecular Formula	C21H18N2S2
  XLogP	4.8
  H-Bond Donor	0
  H-Bond Acceptor	2
  Rotatable Bond Count	5
  Exact Mass	362.09114
  MonoIsotopic Mass	362.09114
  Topological Polar Surface Area	47.6
  Heavy Atom Count	25
  Formal Charge	0
  Complexity	539
  Isotope Atom Count	0
  Defined Atom StereoCenter Count	2
  Undefined Atom StereoCenter Count	0
  Defined Bond StereoCenter Count	0
  Undefined Bond StereoCenter Count	0
  Covalently-Bonded Unit Count	1

  
  [ Descriptors Computed from Structure]
  IUPAC Name: 2-[(1S,2S)-2,3-bis(phenylsulfanyl)-1-cyclohex-3-enyl]propanedinitrile
  Canonical SMILES: C1CC(C(C(=C1)SC2=CC=CC=C2)SC3=CC=CC=C3)C(C#N)C#N
  Isomeric SMILES: C1C[C@H]([C@@H](C(=C1)SC2=CC=CC=C2)SC3=CC=CC=C3)C(C#N)C#N
  InChI: InChI=1/C21H18N2S2/c22-14-16(15-23)19-12-7-13-20(24-17-8-3-1-4-9-17)21
  (19)25-18-10-5-2-6-11-18/h1-6,8-11,13,16,19,21H,7,12H2/t19-,21-/m0/s1