3-[2-carboxyethylsulfanyl-(2-dodec-11-ynylphenyl)methyl]sulfanylpropanoic acid

Systemtic Name: 3-[2-carboxyethylsulfanyl-(2-dodec-11-ynylphenyl)methyl]sulfanylpropanoic acid Openeye Name: 3-[2-carboxyethylsulfanyl-(2-dodec-11-ynylphenyl)methyl]sulfanylpropanoic acid CAS Name: 3-[[(2-carboxyethylthio)-(2-dodec-11-ynylphenyl)methyl]thio]propanoic acid IUPAC Name: 3-[2-carboxyethylsulfanyl-(2-dodec-11-ynylphenyl)methyl]sulfanylpropanoic acid Traditional Name: 3-[[(2-carboxyethylthio)-(2-dodec-11-ynylphenyl)methyl]thio]propionic acid Formula: C25H36O4S2 MolecularWeight: 464.68094

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C#CCCCCCCCCCCC1=CC=CC=C1C(SCCC(=O)O)SCCC(=O)O

Isomeric SMILES

C#CCCCCCCCCCCC1=CC=CC=C1C(SCCC(=O)O)SCCC(=O)O

InChI

InChI=1S/C25H36O4S2/c1-2-3-4-5-6-7-8-9-10-11-14-21-15-12-13-16-22(21)25(30-19-17-23(26)27)31-20-18-24(28)29/h1,12-13,15-16,25H,3-11,14,17-20H2,(H,26,27)(H,28,29)