S-(4-piperidin-1-ylbutyl) 3,5-dinitrobenzenecarbothioate hydrochloride

Systemtic Name: S-(4-piperidin-1-ylbutyl) 3,5-dinitrobenzenecarbothioate hydrochloride Openeye Name: S-[4-(1-piperidyl)butyl] 3,5-dinitrobenzenecarbothioate hydrochloride CAS Name: 3,5-dinitrobenzenecarbothioic acid S-[4-(1-piperidinyl)butyl] ester hydrochloride IUPAC Name: S-(4-piperidin-1-ylbutyl) 3,5-dinitrobenzenecarbothioate hydrochloride Traditional Name: 3,5-dinitrothiobenzoic acid S-(4-piperidinobutyl) ester hydrochloride Formula: C16H22ClN3O5S MolecularWeight: 403.88098

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)CCCCSC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-].Cl

Isomeric SMILES

C1CCN(CC1)CCCCSC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-].Cl

InChI

InChI=1S/C16H21N3O5S.ClH/c20-16(25-9-5-4-8-17-6-2-1-3-7-17)13-10-14(18(21)22)12-15(11-13)19(23)24;/h10-12H,1-9H2;1H