• 
  [Synonyms]
  2-Octane isothiocyanate
  2-Isothiocyanatooctane
  69626-80-8
  
  [Structure]
  
  
  
  [ Properties Computed from Structure]
  

  Molecular Weight	171.30298 [g/mol]
  Molecular Formula	C9H17NS
  XLogP	5.3
  H-Bond Donor	0
  H-Bond Acceptor	1
  Rotatable Bond Count	6
  Exact Mass	171.10817
  MonoIsotopic Mass	171.10817
  Topological Polar Surface Area	12.4
  Heavy Atom Count	11
  Formal Charge	0
  Complexity	128
  Isotope Atom Count	0
  Defined Atom StereoCenter Count	0
  Undefined Atom StereoCenter Count	1
  Defined Bond StereoCenter Count	0
  Undefined Bond StereoCenter Count	0
  Covalently-Bonded Unit Count	1

  
  [ Descriptors Computed from Structure]
  IUPAC Name: 2-isothiocyanatooctane
  Canonical SMILES: CCCCCCC(C)N=C=S
  InChI: InChI=1/C9H17NS/c1-3-4-5-6-7-9(2)10-8-11/h9H,3-7H2,1-2H3