2-acetamido-3-[3-(2-isothiocyanatoethyl)phenyl]sulfanyl-propanoic acid

Systemtic Name: 2-acetamido-3-[3-(2-isothiocyanatoethyl)phenyl]sulfanyl-propanoic acid Openeye Name: 2-acetamido-3-[3-(2-isothiocyanatoethyl)phenyl]sulfanyl-propanoic acid CAS Name: 2-acetamido-3-[[3-(2-isothiocyanatoethyl)phenyl]thio]propanoic acid IUPAC Name: 2-acetamido-3-[3-(2-isothiocyanatoethyl)phenyl]sulfanylpropanoic acid Traditional Name: 2-acetamido-3-[[3-(2-isothiocyanatoethyl)phenyl]thio]propionic acid Formula: C14H16N2O3S2 MolecularWeight: 324.41844

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CSC1=CC=CC(=C1)CCN=C=S)C(=O)O

Isomeric SMILES

CC(=O)NC(CSC1=CC=CC(=C1)CCN=C=S)C(=O)O

InChI

InChI=1S/C14H16N2O3S2/c1-10(17)16-13(14(18)19)8-21-12-4-2-3-11(7-12)5-6-15-9-20/h2-4,7,13H,5-6,8H2,1H3,(H,16,17)(H,18,19)