11243996 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 15 15 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 5 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 5 6 5 6 5 6 8 9 8 9 10 11 12 13 14 15 17 16 18 15 19 16 20 21 22 1 1 1 1 2 2 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 2 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 7.185 5.3083 6.3037 5.5273 6.0449 5.7861 3.736 4.0117 4.565 2.7293 3.2997 4.5084 2 2.7122 2.2871 3.5758 3.4775 5.0264 1.399 2.1627 1.8582 3.5349 0.2193 2.1591 2.1424 -0.7554 1.1764 0.2105 -0.096 0.8653 -0.6551 -0.3635 1.6257 -1.6952 0.3802 -1.5766 1.3815 -2.1591 2.2196 -2.036 0.2279 -1.8638 1.8291 -2.7777 8 8 8 8 8 8 8 8 8 8 8 7 7 7 8 9 10 10 11 12 13 14 8 9 10 11 12 13 14 15 16 15 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 381 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180700003700000000000000000000000480000000000346881000000000000D15000001808000000000C008018003000C00000008002204200000200002000000888000000880820228011108020002080000888070080800E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-dithioxo-3,14-dithia-2lambda5,4lambda5-diphosphatetracyclo[7.3.1.12,4.05,13]tetradeca-1(12),5,7,9(13),10-pentaene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-bis(sulfanylidene)-3,14-dithia-2lambda5,4lambda5-diphosphatetracyclo[7.3.1.12,4.05,13]tetradeca-1(12),5,7,9(13),10-pentaene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-bis(sulfanylidene)-3,14-dithia-2&lambda;<SUP>5</SUP>,4&lambda;<SUP>5</SUP>-diphosphatetracyclo[7.3.1.1<SUP>2,4</SUP>.0<SUP>5,13</SUP>]tetradeca-1(12),5,7,9(13),10-pentaene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-bis(sulfanylidene)-3,14-dithia-2lambda5,4lambda5-diphosphatetracyclo[7.3.1.12,4.05,13]tetradeca-1(12),5,7,9(13),10-pentaene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-bis(sulfanylidene)-3,14-dithia-2lambda5,4lambda5-diphosphatetracyclo[7.3.1.12,4.05,13]tetradeca-1(12),5,7,9(13),10-pentaene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-dithioxo-3,14-dithia-2lambda5,4lambda5-diphosphatetracyclo[7.3.1.12,4.05,13]tetradeca-1(12),5,7,9(13),10-pentaene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H6P2S4/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14,15-11)16-11/h1-6H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NYHOAPMWYNAQJE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.88275888 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H6P2S4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 316.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C3C(=C1)P4(=S)SP(=S)(C3=CC=C2)S4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C3C(=C1)P4(=S)SP(=S)(C3=CC=C2)S4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 115 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.88275888 16 0 0 0 0 0 0 0 1 -1