Free Chemical Databases
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[Synonyms]
[Structure]
[ Properties Computed from Structure]
Molecular Weight 177.3307 [g/mol] Molecular Formula C7H15NS2 XLogP 3.7 H-Bond Donor 1 H-Bond Acceptor 1 Rotatable Bond Count 6 Tautomer Count 2 Exact Mass 177.064591 MonoIsotopic Mass 177.064591 Topological Polar Surface Area 23.9 Heavy Atom Count 10 Formal Charge 0 Complexity 93.6 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: hexylsulfanylmethanimidothioic acid
Canonical SMILES: CCCCCCSC(=N)S
InChI: InChI=1/C7H15NS2/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3,(H2,8,9)/f/h8-9H/b8-7+
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