373835 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 5 8 7 9 4 6 5 10 11 12 13 7 14 15 16 17 9 18 19 20 21 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 4.1928 4.1928 2 2.342 3.208 2.342 3.208 4.8356 4.8356 1.7231 2.199 3.4863 2.7571 1.7231 2.199 3.4863 2.7571 5.1763 5.4296 5.1763 5.4296 1.266 -1.266 0 0.9397 1.4397 -0.9397 -1.4397 0.5 -0.5 0.9757 1.543 1.9937 1.8652 -0.9757 -1.543 -1.9937 -1.8652 1.018 0.3222 -1.018 -0.3222 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 45.1 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371C06000006000000000000000000000000000000000000000000000000000480000000018040000000000008440008000000000080000000000000000000000100000000000000000000000000000000000002000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4,7-trithionane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4,7-trithionane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4,7-trithionane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4,7-trithionane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4,7-trithionane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4,7-trithionane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H12S3/c1-2-8-5-6-9-4-3-7-1/h1-6H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PQNPKQVPJAHPSB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 180.01011390 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H12S3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 180.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CSCCSCCS1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CSCCSCCS1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 75.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 180.01011390 9 0 0 0 0 0 0 0 1 -1