(4-methylsulfanylphenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate

Systemtic Name: (4-methylsulfanylphenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate Openeye Name: (4-methylsulfanylphenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate CAS Name: (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-propenoic acid [4-(methylthio)phenyl]methyl ester IUPAC Name: (4-methylsulfanylphenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate Traditional Name: (E)-3-(6-nitro-1,3-benzodioxol-5-yl)acrylic acid [4-(methylthio)benzyl] ester Formula: C18H15NO6S MolecularWeight: 373.3798

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)COC(=O)C=CC2=CC3=C(C=C2[N+](=O)[O-])OCO3

Isomeric SMILES

CSC1=CC=C(C=C1)COC(=O)/C=C/C2=CC3=C(C=C2[N+](=O)[O-])OCO3

InChI

InChI=1S/C18H15NO6S/c1-26-14-5-2-12(3-6-14)10-23-18(20)7-4-13-8-16-17(25-11-24-16)9-15(13)19(21)22/h2-9H,10-11H2,1H3/b7-4+