3-methyl-4-[1,1,3-tris(oxidanylidene)-1,2-benzothiazol-2-yl]butanenitrile

Systemtic Name: 3-methyl-4-[1,1,3-tris(oxidanylidene)-1,2-benzothiazol-2-yl]butanenitrile Openeye Name: 3-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanenitrile CAS Name: 3-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanenitrile IUPAC Name: 3-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanenitrile Traditional Name: 3-methyl-4-(1,1,3-triketo-1,2-benzothiazol-2-yl)butyronitrile Formula: C12H12N2O3S MolecularWeight: 264.30028

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CC#N)CN1C(=O)C2=CC=CC=C2S1(=O)=O

Isomeric SMILES

CC(CC#N)CN1C(=O)C2=CC=CC=C2S1(=O)=O

InChI

InChI=1S/C12H12N2O3S/c1-9(6-7-13)8-14-12(15)10-4-2-3-5-11(10)18(14,16)17/h2-5,9H,6,8H2,1H3