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21663-52-5

21663-52-5 structural image
Product Name: 2-OCTYL ISOTHIOCYANATE
Formula: C9H17NS
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COMPUTED DESCRIPTORS

Molecular Weight 171.31 g/mol
XLogP3 4.9
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 6
Exact Mass 171.10817072 g/mol
Monoisotopic Mass 171.10817072 g/mol
Topological Polar Surface Area 44.4 Ų
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
Compound Is Canonicalized Yes