Free Chemical Databases
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[Synonyms]
NSC226978
[Structure]
[ Properties Computed from Structure]
Molecular Weight 179.26046 [g/mol] Molecular Formula C5H9NO2S2 XLogP -1.9 H-Bond Donor 2 H-Bond Acceptor 3 Rotatable Bond Count 3 Exact Mass 179.00747 MonoIsotopic Mass 179.00747 Topological Polar Surface Area 49.3 Heavy Atom Count 10 Formal Charge 0 Complexity 125 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: 2-(dithiolan-4-ylamino)acetic acid
Canonical SMILES: C1C(CSS1)NCC(=O)O
InChI: InChI=1/C5H9NO2S2/c7-5(8)1-6-4-2-9-10-3-4/h4,6H,1-3H2,(H,7,8)/f/h7H
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