2-[3-(2-azanyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)-2-methyl-propyl]sulfanyl-6-ethyl-phenol

Systemtic Name: 2-[3-(2-azanyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)-2-methyl-propyl]sulfanyl-6-ethyl-phenol Openeye Name: 2-[3-(2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)-2-methyl-propyl]sulfanyl-6-ethyl-phenol CAS Name: 2-[[3-(2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)-2-methylpropyl]thio]-6-ethylphenol IUPAC Name: 2-[3-(2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)-2-methylpropyl]sulfanyl-6-ethylphenol Traditional Name: 2-[[3-(2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)-2-methyl-propyl]thio]-6-ethyl-phenol Formula: C21H27NO2S2 MolecularWeight: 389.57458

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=CC=C1)SCC(C)CC2CSC3=CC=CC=C3OC2N)O

Isomeric SMILES

CCC1=C(C(=CC=C1)SCC(C)CC2CSC3=CC=CC=C3OC2N)O

InChI

InChI=1S/C21H27NO2S2/c1-3-15-7-6-10-19(20(15)23)25-12-14(2)11-16-13-26-18-9-5-4-8-17(18)24-21(16)22/h4-10,14,16,21,23H,3,11-13,22H2,1-2H3