Free Chemical Databases
-
[Synonyms]
BBV-079240
[Structure]
[ Properties Computed from Structure]
Molecular Weight 149.21134 [g/mol] Molecular Formula C5H11NO2S XLogP -0.1 H-Bond Donor 1 H-Bond Acceptor 3 Rotatable Bond Count 5 Exact Mass 149.051049 MonoIsotopic Mass 149.051049 Topological Polar Surface Area 52.3 Heavy Atom Count 9 Formal Charge 0 Complexity 87 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: methyl 2-(2-aminoethylsulfanyl)acetate
Canonical SMILES: COC(=O)CSCCN
InChI: InChI=1/C5H11NO2S/c1-8-5(7)4-9-3-2-6/h2-4,6H2,1H3
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