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

Systemtic Name: 2-[2-[(2-azanyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)methyl]butylsulfanyl]-6-methyl-phenol Openeye Name: 2-[2-[(2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)methyl]butylsulfanyl]-6-methyl-phenol CAS Name: 2-[2-[(2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)methyl]butylthio]-6-methylphenol IUPAC Name: 2-[2-[(2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)methyl]butylsulfanyl]-6-methylphenol Traditional Name: 2-[2-[(2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)methyl]butylthio]-6-methyl-phenol Formula: C21H27NO2S2 MolecularWeight: 389.57458

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC1CSC2=CC=CC=C2OC1N)CSC3=CC=CC(=C3O)C

Isomeric SMILES

CCC(CC1CSC2=CC=CC=C2OC1N)CSC3=CC=CC(=C3O)C

InChI

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