70414 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 16 16 16 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 7 9 9 9 10 10 10 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 5 21 6 22 21 22 7 8 8 17 18 21 19 20 22 13 14 23 24 15 16 25 26 17 27 28 18 29 30 19 31 32 20 33 34 35 36 37 38 39 40 41 42 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 5.4641 3.732 7.1962 2 5.4641 3.732 4.5981 4.5981 6.3301 2.866 6.3301 2.866 5.4641 7.1962 3.732 2 5.4641 7.1962 3.732 2 6.3301 2.866 6.7287 5.9316 2.4675 3.2646 5.252 4.8535 7.8067 7.4082 3.9441 4.3426 1.3894 1.788 4.8535 5.252 7.4082 7.8067 4.3426 3.9441 1.788 1.3894 2 -2 2 -2 1 -1 0.5 -0.5 3.5 -3.5 5.5 -5.5 5 5 -5 -5 4 4 -4 -4 2.5 -2.5 5.975 5.975 -5.975 -5.975 5.5826 4.8923 4.8923 5.5826 -5.5826 -4.8923 -4.8923 -5.5826 4.1077 3.4174 3.4174 4.1077 -4.1077 -3.4174 -3.4174 -4.1077 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 321 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07300007800000000000000000000000000000000002C5800000000000000000000001C04000000000800C100040000030000000400000000000000000000080000000800000000020080000400000000008000001000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (piperidine-1-carbothioylpentasulfanyl) piperidine-1-carbodithioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-piperidinecarbodithioic acid [[1-piperidinyl(sulfanylidene)methyl]pentasulfanyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (piperidine-1-carbothioylpentasulfanyl) piperidine-1-carbodithioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (piperidine-1-carbothioylpentasulfanyl) piperidine-1-carbodithioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (piperidin-1-ylcarbothioylpentasulfanyl) piperidine-1-carbodithioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 piperidine-1-carbodithioic acid (piperidine-1-carbothioylpentasulfanyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H20N2S8/c15-11(13-7-3-1-4-8-13)17-19-21-22-20-18-12(16)14-9-5-2-6-10-14/h1-10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HPFHYRNETZEPIV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 447.9392180 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H20N2S8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 448.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(CC1)C(=S)SSSSSSC(=S)N2CCCCC2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(CC1)C(=S)SSSSSSC(=S)N2CCCCC2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 223 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 447.9392180 22 0 0 0 0 0 0 0 1 -1