66348 1 2 3 4 5 6 7 8 16 16 16 16 16 16 16 16 1 1 2 3 4 5 6 7 2 3 4 5 6 7 8 8 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 3.7071 2.7071 4.4142 2 4.4142 2 3.7071 2.7071 -1.2071 -1.2071 -0.5 -0.5 0.5 0.5 1.2071 1.2071 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 24 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371000000007800000000000000000000000000000000000000000000001200000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 octathiocane IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 octathiocane IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 octathiocane IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 1,2,3,4,5,6,7,8-octathiocane IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 octathiocane InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/S8/c1-2-4-6-8-7-5-3-1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 JLQNHALFVCURHW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 3.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 255.776568 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 S8 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 256.52 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 S1SSSSSSS1 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 S1SSSSSSS1 Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 202 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 255.776568 8 0 0 0 0 0 0 0 1 1