(E)-3-(2-pentylsulfanylpyrimidin-5-yl)prop-2-enoic acid

Systemtic Name: (E)-3-(2-pentylsulfanylpyrimidin-5-yl)prop-2-enoic acid Openeye Name: (E)-3-(2-pentylsulfanylpyrimidin-5-yl)prop-2-enoic acid CAS Name: (E)-3-[2-(pentylthio)-5-pyrimidinyl]-2-propenoic acid IUPAC Name: (E)-3-(2-pentylsulfanylpyrimidin-5-yl)prop-2-enoic acid Traditional Name: (E)-3-[2-(amylthio)pyrimidin-5-yl]acrylic acid Formula: C12H16N2O2S MolecularWeight: 252.33264

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCSC1=NC=C(C=N1)C=CC(=O)O

Isomeric SMILES

CCCCCSC1=NC=C(C=N1)/C=C/C(=O)O

InChI

InChI=1S/C12H16N2O2S/c1-2-3-4-7-17-12-13-8-10(9-14-12)5-6-11(15)16/h5-6,8-9H,2-4,7H2,1H3,(H,15,16)/b6-5+