68176 1 2 3 4 35 35 16 8 1 2 3 3 3 4 1 1 2 1 5 255 1 2 3 4 3.732 2 2.866 2.866 0.75 0.75 0.25 -0.75 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371000020004018000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/Br2OS/c1-4(2)3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HFRXJVQOXRXOPP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.80161 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 Br2OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.87 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 O=S(Br)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 O=S(Br)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 36.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 205.80366 4 0 0 0 0 0 0 0 1 -1