5-butyl-2-[2-[2-(1,3-dioxan-2-yl)-3-isothiocyanato-phenyl]ethyl]-1,3-dioxane

Systemtic Name: 5-butyl-2-[2-[2-(1,3-dioxan-2-yl)-3-isothiocyanato-phenyl]ethyl]-1,3-dioxane Openeye Name: 5-butyl-2-[2-[2-(1,3-dioxan-2-yl)-3-isothiocyanato-phenyl]ethyl]-1,3-dioxane CAS Name: 5-butyl-2-[2-[2-(1,3-dioxan-2-yl)-3-isothiocyanatophenyl]ethyl]-1,3-dioxane IUPAC Name: 5-butyl-2-[2-[2-(1,3-dioxan-2-yl)-3-isothiocyanatophenyl]ethyl]-1,3-dioxane Traditional Name: 5-butyl-2-[2-[2-(1,3-dioxan-2-yl)-3-isothiocyanato-phenyl]ethyl]-1,3-dioxane Formula: C21H29NO4S MolecularWeight: 391.52426

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1COC(OC1)CCC2=C(C(=CC=C2)N=C=S)C3OCCCO3

Isomeric SMILES

CCCCC1COC(OC1)CCC2=C(C(=CC=C2)N=C=S)C3OCCCO3

InChI

InChI=1S/C21H29NO4S/c1-2-3-6-16-13-25-19(26-14-16)10-9-17-7-4-8-18(22-15-27)20(17)21-23-11-5-12-24-21/h4,7-8,16,19,21H,2-3,5-6,9-14H2,1H3