1-[(5R)-3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-(2-methylsulfanylethyl)piperazine-1,4-diium

Systemtic Name: 1-[(5R)-3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-(2-methylsulfanylethyl)piperazine-1,4-diium Openeye Name: 1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-(2-methylsulfanylethyl)piperazine-1,4-diium CAS Name: 1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-[2-(methylthio)ethyl]piperazine-1,4-diium IUPAC Name: 1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-(2-methylsulfanylethyl)piperazine-1,4-diium Traditional Name: 1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-[2-(methylthio)ethyl]piperazine-1,4-diium Formula: C21H27ClN2S2+2 MolecularWeight: 407.03548

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Descriptors Computed from Structure

Canonical SMILES:

CSCC[NH+]1CC[NH+](CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl

Isomeric SMILES

CSCC[NH+]1CC[NH+](CC1)[C@@H]2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl

InChI

InChI=1S/C21H25ClN2S2/c1-25-13-12-23-8-10-24(11-9-23)19-14-16-4-2-3-5-20(16)26-21-7-6-17(22)15-18(19)21/h2-7,15,19H,8-14H2,1H3/p+2/t19-/m1/s1