2-(hydroxymethyl)-3-phenyl-4-[3,4,5-tris(oxidanyl)thian-2-yl]sulfanyl-benzenecarbonitrile

Systemtic Name: 2-(hydroxymethyl)-3-phenyl-4-[3,4,5-tris(oxidanyl)thian-2-yl]sulfanyl-benzenecarbonitrile Openeye Name: 2-(hydroxymethyl)-3-phenyl-4-(3,4,5-trihydroxytetrahydrothiopyran-2-yl)sulfanyl-benzonitrile CAS Name: 2-(hydroxymethyl)-3-phenyl-4-[(3,4,5-trihydroxy-2-thianyl)thio]benzonitrile IUPAC Name: 2-(hydroxymethyl)-3-phenyl-4-(3,4,5-trihydroxythian-2-yl)sulfanylbenzonitrile Traditional Name: 2-methylol-3-phenyl-4-[(3,4,5-trihydroxytetrahydrothiopyran-2-yl)thio]benzonitrile Formula: C19H19NO4S2 MolecularWeight: 389.48846

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C(C(C(C(S1)SC2=C(C(=C(C=C2)C#N)CO)C3=CC=CC=C3)O)O)O

Isomeric SMILES

C1C(C(C(C(S1)SC2=C(C(=C(C=C2)C#N)CO)C3=CC=CC=C3)O)O)O

InChI

InChI=1S/C19H19NO4S2/c20-8-12-6-7-15(26-19-18(24)17(23)14(22)10-25-19)16(13(12)9-21)11-4-2-1-3-5-11/h1-7,14,17-19,21-24H,9-10H2