Free Chemical Databases
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[Synonyms]
NSC2238
3-(PHENYLTHIO)PROPIONITRILE
ST5444825
3055-87-6
[Structure]
[ Properties Computed from Structure]
Molecular Weight 163.23946 [g/mol] Molecular Formula C9H9NS XLogP 2.4 H-Bond Donor 0 H-Bond Acceptor 1 Rotatable Bond Count 3 Exact Mass 163.04557 MonoIsotopic Mass 163.04557 Topological Polar Surface Area 23.8 Heavy Atom Count 11 Formal Charge 0 Complexity 141 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 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: 3-phenylsulfanylpropanenitrile
Canonical SMILES: C1=CC=C(C=C1)SCCC#N
InChI: InChI=1/C9H9NS/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,8H2
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